REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1a8u_1_B DATA FIRST_RESID 1 DATA SEQUENCE PFITVGQENS TSIDLYYEDH GAGQPVVLIH GFPLSGHSWE RQSAALLDAG DATA SEQUENCE YRVITYDRRG FGQSSQPTTG YDYDTFAADL NTVLETLDLQ DAVLVGFSMG DATA SEQUENCE TGEVARYVSS YGTARIAKVA FLASLEPFLL KTDDNPDGAA PKEFFDGIVA DATA SEQUENCE AVKADRYAFY TGFFNDFYNL DENLGTRISE EAVRNSWNTA ASGGFFAAAA DATA SEQUENCE APTTWYTDFR ADIPRIDVPA LILHGTGDRT LPIENTARVF HKALPSAEYV DATA SEQUENCE EVEGAPHGLL WTHAEEVNTA LLAFLAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.883 177.300 -0.695 0.000 1.155 1 P CA 0.000 62.773 63.100 -0.544 0.000 0.800 1 P CB 0.000 31.247 31.700 -0.755 0.000 0.726 2 F N 0.099 120.137 119.950 0.145 0.000 2.599 2 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 2 F C -0.370 175.542 175.800 0.186 0.000 1.076 2 F CA -0.622 57.507 58.000 0.215 0.000 0.937 2 F CB 1.814 40.901 39.000 0.146 0.000 1.282 2 F HN 0.040 nan 8.300 nan 0.000 0.460 3 I N 1.429 122.143 120.570 0.240 0.000 2.436 3 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 3 I C -0.610 175.540 176.117 0.055 0.000 1.010 3 I CA -0.522 60.788 61.300 0.016 0.000 1.098 3 I CB 2.189 40.029 38.000 -0.267 0.000 1.266 3 I HN 0.510 nan 8.210 nan 0.000 0.434 4 T N 5.673 120.249 114.554 0.035 0.000 2.814 4 T HA 0.144 4.493 4.350 -0.000 0.000 0.297 4 T C 0.998 175.692 174.700 -0.009 0.000 0.956 4 T CA -0.364 61.751 62.100 0.025 0.000 1.123 4 T CB 1.030 69.907 68.868 0.015 0.000 0.902 4 T HN 0.555 nan 8.240 nan 0.000 0.528 5 V N 0.541 120.455 119.914 -0.000 0.000 3.528 5 V HA 0.712 4.831 4.120 -0.000 0.000 0.294 5 V C 0.719 176.808 176.094 -0.008 0.000 1.404 5 V CA 0.498 62.788 62.300 -0.017 0.000 1.065 5 V CB -0.310 31.505 31.823 -0.015 0.000 0.904 5 V HN 1.004 nan 8.190 nan 0.000 0.435 6 G N -0.422 108.375 108.800 -0.005 0.000 2.321 6 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 6 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 6 G C -2.248 172.645 174.900 -0.012 0.000 1.287 6 G CA -0.597 44.497 45.100 -0.010 0.000 0.846 6 G HN 0.111 nan 8.290 nan 0.000 0.508 7 Q N -0.090 119.699 119.800 -0.018 0.000 2.394 7 Q HA 0.577 4.916 4.340 -0.000 0.000 0.273 7 Q C -1.184 174.799 176.000 -0.029 0.000 1.089 7 Q CA -0.664 55.127 55.803 -0.020 0.000 0.812 7 Q CB 2.771 31.498 28.738 -0.017 0.000 1.353 7 Q HN 0.716 nan 8.270 nan 0.000 0.438 8 E N 2.661 122.843 120.200 -0.030 0.000 2.279 8 E HA 0.253 4.603 4.350 -0.000 0.000 0.252 8 E C -0.503 176.077 176.600 -0.032 0.000 0.894 8 E CA -0.220 56.156 56.400 -0.039 0.000 0.785 8 E CB 0.467 30.139 29.700 -0.047 0.000 1.237 8 E HN 0.564 nan 8.360 nan 0.000 0.418 9 N N 1.328 120.010 118.700 -0.030 0.000 1.188 9 N HA -0.333 4.407 4.740 -0.000 0.000 0.128 9 N C 0.906 176.404 175.510 -0.019 0.000 0.759 9 N CA 2.213 55.249 53.050 -0.023 0.000 0.905 9 N CB -1.471 37.002 38.487 -0.023 0.000 1.156 9 N HN 0.580 nan 8.380 nan 0.000 0.553 10 S N -0.644 115.047 115.700 -0.016 0.000 2.603 10 S HA 0.141 4.611 4.470 -0.000 0.000 0.220 10 S C 0.778 175.368 174.600 -0.016 0.000 0.967 10 S CA 1.030 59.222 58.200 -0.014 0.000 0.920 10 S CB -0.657 62.536 63.200 -0.011 0.000 0.773 10 S HN 0.881 nan 8.310 nan 0.000 0.529 11 T N 0.240 114.783 114.554 -0.019 0.000 2.950 11 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 11 T C -0.181 174.505 174.700 -0.023 0.000 1.035 11 T CA -0.456 61.630 62.100 -0.022 0.000 1.028 11 T CB 1.655 70.509 68.868 -0.023 0.000 1.109 11 T HN 0.290 nan 8.240 nan 0.000 0.514 12 S N 0.973 116.657 115.700 -0.026 0.000 2.541 12 S HA 0.583 5.053 4.470 -0.000 0.000 0.283 12 S C -0.134 174.456 174.600 -0.016 0.000 1.196 12 S CA -1.039 57.149 58.200 -0.021 0.000 1.062 12 S CB 0.090 63.278 63.200 -0.021 0.000 1.009 12 S HN 0.701 nan 8.310 nan 0.000 0.502 13 I N 2.967 123.535 120.570 -0.003 0.000 2.308 13 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 13 I C -0.596 175.551 176.117 0.049 0.000 1.078 13 I CA -0.283 61.028 61.300 0.019 0.000 1.292 13 I CB 0.303 38.310 38.000 0.013 0.000 1.423 13 I HN 0.565 nan 8.210 nan 0.000 0.493 14 D N 7.507 127.953 120.400 0.076 0.000 2.278 14 D HA 0.503 5.143 4.640 -0.000 0.000 0.245 14 D C -0.347 176.149 176.300 0.327 0.000 1.052 14 D CA -0.282 53.814 54.000 0.160 0.000 0.834 14 D CB 2.409 43.237 40.800 0.046 0.000 1.194 14 D HN 0.271 nan 8.370 nan 0.000 0.481 15 L N 2.301 123.731 121.223 0.344 0.000 2.282 15 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 15 L C -0.158 176.973 176.870 0.435 0.000 1.033 15 L CA -1.117 53.956 54.840 0.388 0.000 0.807 15 L CB 0.822 43.041 42.059 0.266 0.000 1.209 15 L HN 0.358 nan 8.230 nan 0.000 0.423 16 Y N 4.812 125.268 120.300 0.261 0.000 2.411 16 Y HA 0.264 4.813 4.550 -0.000 0.000 0.333 16 Y C -0.480 175.468 175.900 0.080 0.000 1.186 16 Y CA -0.079 57.915 58.100 -0.176 0.000 1.381 16 Y CB 0.377 38.725 38.460 -0.186 0.000 1.273 16 Y HN 0.438 nan 8.280 nan 0.000 0.546 17 Y N 1.756 121.472 120.300 -0.974 0.000 2.670 17 Y HA 0.723 5.273 4.550 -0.000 0.000 0.334 17 Y C -1.775 173.692 175.900 -0.721 0.000 1.185 17 Y CA -1.716 56.056 58.100 -0.546 0.000 1.053 17 Y CB 1.159 39.483 38.460 -0.228 0.000 1.298 17 Y HN 0.603 nan 8.280 nan 0.000 0.459 18 E N 0.568 120.446 120.200 -0.535 0.000 2.369 18 E HA 0.405 4.755 4.350 -0.000 0.000 0.270 18 E C -2.025 174.245 176.600 -0.550 0.000 0.909 18 E CA -1.101 54.896 56.400 -0.673 0.000 0.775 18 E CB 2.507 31.978 29.700 -0.382 0.000 1.270 18 E HN 0.589 nan 8.360 nan 0.000 0.445 19 D N 1.153 121.111 120.400 -0.736 0.000 2.478 19 D HA 0.216 4.856 4.640 -0.000 0.000 0.240 19 D C -1.519 174.532 176.300 -0.415 0.000 1.364 19 D CA -0.366 53.403 54.000 -0.385 0.000 0.987 19 D CB 0.459 41.172 40.800 -0.144 0.000 1.328 19 D HN 0.395 nan 8.370 nan 0.000 0.584 20 H N 1.395 120.463 119.070 -0.004 0.000 2.797 20 H HA 0.712 5.268 4.556 -0.000 0.000 0.372 20 H C 1.003 176.338 175.328 0.012 0.000 1.168 20 H CA 0.115 56.163 56.048 -0.001 0.000 1.163 20 H CB 1.854 31.621 29.762 0.008 0.000 1.778 20 H HN 0.694 nan 8.280 nan 0.000 0.551 21 G N 0.097 108.987 108.800 0.151 0.000 2.725 21 G HA2 0.251 4.211 3.960 -0.000 0.000 0.220 21 G HA3 0.251 4.211 3.960 -0.000 0.000 0.220 21 G C -1.042 173.891 174.900 0.054 0.000 1.357 21 G CA -0.115 45.037 45.100 0.087 0.000 0.866 21 G HN 1.005 nan 8.290 nan 0.000 0.548 22 A N -1.046 121.794 122.820 0.034 0.000 2.520 22 A HA 1.263 5.583 4.320 -0.000 0.000 0.298 22 A C 0.724 178.304 177.584 -0.007 0.000 1.051 22 A CA 1.207 53.252 52.037 0.012 0.000 0.690 22 A CB 1.275 20.275 19.000 -0.000 0.000 1.281 22 A HN 3.148 nan 8.150 nan 0.000 0.402 23 G N -0.094 108.698 108.800 -0.013 0.000 2.315 23 G HA2 0.370 4.329 3.960 -0.000 0.000 0.296 23 G HA3 0.370 4.329 3.960 -0.000 0.000 0.296 23 G C -0.532 174.370 174.900 0.003 0.000 1.289 23 G CA -0.204 44.865 45.100 -0.052 0.000 0.996 23 G HN 1.189 nan 8.290 nan 0.000 0.487 24 Q N 0.832 120.640 119.800 0.014 0.000 2.330 24 Q HA 0.396 4.736 4.340 -0.000 0.000 0.279 24 Q C -2.049 174.037 176.000 0.143 0.000 1.024 24 Q CA -1.006 54.853 55.803 0.093 0.000 0.900 24 Q CB 0.744 29.570 28.738 0.146 0.000 1.221 24 Q HN 0.287 nan 8.270 nan 0.000 0.396 25 P HA 0.080 nan 4.420 nan 0.000 0.282 25 P C -1.306 176.002 177.300 0.013 0.000 1.262 25 P CA -0.076 63.049 63.100 0.041 0.000 0.773 25 P CB 0.937 32.641 31.700 0.008 0.000 0.879 26 V N 5.131 125.034 119.914 -0.019 0.000 2.378 26 V HA 0.221 4.340 4.120 -0.000 0.000 0.288 26 V C 0.163 176.178 176.094 -0.133 0.000 1.016 26 V CA -0.745 61.490 62.300 -0.108 0.000 0.840 26 V CB 2.073 33.780 31.823 -0.194 0.000 0.994 26 V HN 0.223 nan 8.190 nan 0.000 0.431 27 V N 6.867 126.696 119.914 -0.142 0.000 2.350 27 V HA 0.435 4.554 4.120 -0.000 0.000 0.276 27 V C -0.061 175.885 176.094 -0.248 0.000 1.028 27 V CA -0.370 61.850 62.300 -0.134 0.000 0.860 27 V CB 1.356 33.134 31.823 -0.075 0.000 0.990 27 V HN 0.628 nan 8.190 nan 0.000 0.453 28 L N 6.558 127.549 121.223 -0.386 0.000 2.282 28 L HA 0.616 4.956 4.340 -0.000 0.000 0.288 28 L C -0.499 176.154 176.870 -0.362 0.000 1.033 28 L CA -0.342 54.002 54.840 -0.827 0.000 0.807 28 L CB 1.468 42.489 42.059 -1.729 0.000 1.209 28 L HN 0.476 nan 8.230 nan 0.000 0.423 29 I N 2.643 123.214 120.570 0.000 0.000 2.420 29 I HA 0.220 4.390 4.170 -0.000 0.000 0.282 29 I C 0.084 176.473 176.117 0.452 0.000 1.019 29 I CA -0.764 60.605 61.300 0.115 0.000 1.130 29 I CB 1.135 39.144 38.000 0.016 0.000 1.262 29 I HN 0.683 nan 8.210 nan 0.000 0.454 30 H N 4.305 123.648 119.070 0.455 0.000 2.639 30 H HA 0.666 5.221 4.556 -0.000 0.000 0.373 30 H C 0.387 175.821 175.328 0.177 0.000 1.372 30 H CA -0.361 55.855 56.048 0.280 0.000 1.448 30 H CB 0.584 30.402 29.762 0.094 0.000 1.544 30 H HN 0.543 nan 8.280 nan 0.000 0.615 31 G N -0.625 108.403 108.800 0.380 0.000 2.613 31 G HA2 0.339 4.299 3.960 -0.000 0.000 0.303 31 G HA3 0.339 4.299 3.960 -0.000 0.000 0.303 31 G C -1.313 173.793 174.900 0.345 0.000 1.312 31 G CA -1.003 44.304 45.100 0.344 0.000 1.036 31 G HN 0.638 nan 8.290 nan 0.000 0.513 32 F N 1.232 121.268 119.950 0.144 0.000 2.418 32 F HA 0.492 5.019 4.527 -0.000 0.000 0.341 32 F C -1.529 174.442 175.800 0.285 0.000 1.120 32 F CA -2.041 56.002 58.000 0.072 0.000 1.232 32 F CB 1.897 41.065 39.000 0.279 0.000 1.175 32 F HN 0.150 nan 8.300 nan 0.000 0.569 33 P HA 0.207 nan 4.420 nan 0.000 0.239 33 P C -0.497 176.694 177.300 -0.182 0.000 1.880 33 P CA 0.257 62.907 63.100 -0.750 0.000 1.088 33 P CB 0.185 31.138 31.700 -1.245 0.000 1.721 34 L N -0.376 120.811 121.223 -0.059 0.000 2.812 34 L HA 0.628 4.968 4.340 -0.000 0.000 0.172 34 L C 1.113 177.757 176.870 -0.378 0.000 1.892 34 L CA -0.484 54.293 54.840 -0.106 0.000 2.525 34 L CB -0.085 41.953 42.059 -0.035 0.000 2.930 34 L HN 0.120 nan 8.230 nan 0.000 0.625 35 S N -2.280 113.068 115.700 -0.585 0.000 2.672 35 S HA 0.331 4.801 4.470 -0.000 0.000 0.271 35 S C 0.343 174.659 174.600 -0.473 0.000 1.171 35 S CA -0.150 57.518 58.200 -0.887 0.000 0.817 35 S CB 0.808 63.773 63.200 -0.392 0.000 1.150 35 S HN 0.650 nan 8.310 nan 0.000 0.478 36 G N -0.441 108.259 108.800 -0.167 0.000 2.470 36 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 36 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 36 G C 0.950 176.063 174.900 0.356 0.000 1.121 36 G CA 0.794 46.053 45.100 0.264 0.000 0.766 36 G HN 0.894 nan 8.290 nan 0.000 0.553 37 H N 0.385 119.531 119.070 0.127 0.000 2.521 37 H HA -0.043 4.512 4.556 -0.000 0.000 0.286 37 H C 2.694 178.078 175.328 0.094 0.000 1.034 37 H CA 0.645 56.763 56.048 0.117 0.000 1.278 37 H CB 0.355 30.139 29.762 0.037 0.000 1.386 37 H HN 0.543 nan 8.280 nan 0.000 0.567 38 S N -0.227 115.549 115.700 0.127 0.000 2.507 38 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 38 S C 1.173 175.760 174.600 -0.022 0.000 0.988 38 S CA 0.302 58.492 58.200 -0.016 0.000 0.944 38 S CB -0.375 62.718 63.200 -0.180 0.000 0.762 38 S HN 0.462 nan 8.310 nan 0.000 0.526 39 W N 3.018 124.379 121.300 0.103 0.000 3.405 39 W HA 0.248 4.908 4.660 -0.000 0.000 0.300 39 W C 1.978 178.553 176.519 0.094 0.000 1.286 39 W CA -0.183 57.209 57.345 0.079 0.000 1.762 39 W CB -0.118 29.391 29.460 0.081 0.000 1.087 39 W HN 0.575 nan 8.180 nan 0.000 0.703 40 E N 0.686 121.070 120.200 0.307 0.000 2.171 40 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 40 E C 1.684 178.370 176.600 0.145 0.000 0.997 40 E CA 1.204 57.734 56.400 0.217 0.000 0.810 40 E CB -0.453 29.358 29.700 0.185 0.000 0.738 40 E HN 0.382 nan 8.360 nan 0.000 0.467 41 R N 0.156 120.722 120.500 0.110 0.000 2.115 41 R HA -0.054 4.285 4.340 -0.000 0.000 0.226 41 R C 2.209 178.533 176.300 0.040 0.000 1.100 41 R CA 1.425 57.516 56.100 -0.017 0.000 0.980 41 R CB -0.047 30.141 30.300 -0.187 0.000 0.875 41 R HN 0.181 nan 8.270 nan 0.000 0.445 42 Q N -0.190 119.695 119.800 0.140 0.000 2.163 42 Q HA 0.060 4.400 4.340 -0.000 0.000 0.198 42 Q C 2.057 178.118 176.000 0.102 0.000 0.954 42 Q CA 1.201 57.093 55.803 0.147 0.000 0.851 42 Q CB 0.146 29.067 28.738 0.304 0.000 0.928 42 Q HN 0.099 nan 8.270 nan 0.000 0.459 43 S N 0.666 116.450 115.700 0.140 0.000 2.368 43 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 43 S C 1.979 176.616 174.600 0.062 0.000 1.030 43 S CA 1.029 59.286 58.200 0.095 0.000 0.999 43 S CB -0.435 62.849 63.200 0.141 0.000 0.844 43 S HN 0.523 nan 8.310 nan 0.000 0.459 44 A N 1.631 124.480 122.820 0.048 0.000 1.902 44 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 44 A C 2.368 179.966 177.584 0.023 0.000 1.181 44 A CA 1.775 53.823 52.037 0.018 0.000 0.623 44 A CB -1.126 17.872 19.000 -0.003 0.000 0.818 44 A HN 0.521 nan 8.150 nan 0.000 0.443 45 A N -0.426 122.409 122.820 0.026 0.000 1.902 45 A HA -0.013 4.306 4.320 -0.000 0.000 0.217 45 A C 2.181 179.805 177.584 0.067 0.000 1.181 45 A CA 1.491 53.547 52.037 0.032 0.000 0.623 45 A CB -0.581 18.432 19.000 0.023 0.000 0.818 45 A HN 0.465 nan 8.150 nan 0.000 0.443 46 L N -0.680 120.582 121.223 0.065 0.000 2.056 46 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 46 L C 2.531 179.520 176.870 0.197 0.000 1.078 46 L CA 0.955 55.868 54.840 0.121 0.000 0.749 46 L CB -0.488 41.570 42.059 -0.001 0.000 0.901 46 L HN 0.364 nan 8.230 nan 0.000 0.433 47 L N -0.581 120.709 121.223 0.111 0.000 2.046 47 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 47 L C 2.058 178.966 176.870 0.062 0.000 1.077 47 L CA 1.011 55.902 54.840 0.086 0.000 0.747 47 L CB -0.615 41.471 42.059 0.045 0.000 0.896 47 L HN 0.249 nan 8.230 nan 0.000 0.432 48 D N 0.164 120.596 120.400 0.052 0.000 2.263 48 D HA -0.099 4.540 4.640 -0.000 0.000 0.208 48 D C 1.755 178.078 176.300 0.037 0.000 0.971 48 D CA 1.229 55.247 54.000 0.031 0.000 0.867 48 D CB 0.126 40.940 40.800 0.022 0.000 0.929 48 D HN 0.316 nan 8.370 nan 0.000 0.492 49 A N -0.782 122.089 122.820 0.085 0.000 2.423 49 A HA 0.517 4.837 4.320 -0.000 0.000 0.246 49 A C 1.478 179.020 177.584 -0.071 0.000 1.278 49 A CA 0.566 52.641 52.037 0.064 0.000 0.903 49 A CB 0.012 19.126 19.000 0.190 0.000 0.997 49 A HN 0.152 nan 8.150 nan 0.000 0.510 50 G N -1.585 107.183 108.800 -0.052 0.000 2.132 50 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.228 50 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.228 50 G C -0.170 174.577 174.900 -0.255 0.000 1.000 50 G CA 0.223 45.230 45.100 -0.154 0.000 0.693 50 G HN 0.410 nan 8.290 nan 0.000 0.515 51 Y N -0.501 119.794 120.300 -0.009 0.000 2.432 51 Y HA 0.661 5.210 4.550 -0.000 0.000 0.322 51 Y C 1.019 176.918 175.900 -0.001 0.000 1.246 51 Y CA -0.851 57.242 58.100 -0.012 0.000 1.268 51 Y CB 0.844 39.293 38.460 -0.019 0.000 1.276 51 Y HN 0.206 nan 8.280 nan 0.000 0.499 52 R N 1.221 121.826 120.500 0.176 0.000 2.254 52 R HA 0.602 4.942 4.340 -0.000 0.000 0.318 52 R C -1.928 174.430 176.300 0.096 0.000 1.031 52 R CA -0.372 55.793 56.100 0.108 0.000 0.905 52 R CB 0.553 30.892 30.300 0.065 0.000 1.050 52 R HN 0.545 nan 8.270 nan 0.000 0.456 53 V N 7.060 127.027 119.914 0.088 0.000 2.384 53 V HA 0.404 4.524 4.120 -0.000 0.000 0.287 53 V C -0.056 176.046 176.094 0.015 0.000 1.020 53 V CA -0.640 61.687 62.300 0.044 0.000 0.850 53 V CB 1.572 33.446 31.823 0.085 0.000 0.987 53 V HN 0.715 nan 8.190 nan 0.000 0.436 54 I N 4.757 125.314 120.570 -0.022 0.000 2.404 54 I HA 0.619 4.788 4.170 -0.000 0.000 0.293 54 I C 0.179 176.302 176.117 0.011 0.000 0.992 54 I CA -0.116 61.183 61.300 -0.001 0.000 1.149 54 I CB 2.323 40.335 38.000 0.019 0.000 1.315 54 I HN 0.751 nan 8.210 nan 0.000 0.446 55 T N 2.516 117.114 114.554 0.073 0.000 2.906 55 T HA 0.746 5.096 4.350 -0.000 0.000 0.295 55 T C -0.910 173.948 174.700 0.264 0.000 1.061 55 T CA -0.772 61.400 62.100 0.119 0.000 1.000 55 T CB 1.899 70.861 68.868 0.156 0.000 1.103 55 T HN 0.518 nan 8.240 nan 0.000 0.486 56 Y N -1.253 119.148 120.300 0.169 0.000 2.625 56 Y HA 0.768 5.317 4.550 -0.000 0.000 0.338 56 Y C -1.795 174.294 175.900 0.315 0.000 1.123 56 Y CA -1.436 56.780 58.100 0.194 0.000 1.046 56 Y CB 0.935 39.467 38.460 0.121 0.000 1.299 56 Y HN 0.466 nan 8.280 nan 0.000 0.464 57 D N 2.116 122.748 120.400 0.387 0.000 2.233 57 D HA 0.275 4.915 4.640 -0.000 0.000 0.240 57 D C -0.430 176.162 176.300 0.485 0.000 1.074 57 D CA -0.523 53.697 54.000 0.368 0.000 0.838 57 D CB 1.582 42.552 40.800 0.284 0.000 1.124 57 D HN 0.659 nan 8.370 nan 0.000 0.475 58 R N 1.800 122.609 120.500 0.515 0.000 2.679 58 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 58 R C 0.380 176.976 176.300 0.494 0.000 1.044 58 R CA -0.557 55.758 56.100 0.359 0.000 1.105 58 R CB 0.638 30.954 30.300 0.027 0.000 0.989 58 R HN 0.492 nan 8.270 nan 0.000 0.447 59 R N 2.228 122.968 120.500 0.400 0.000 2.523 59 R HA 0.049 4.389 4.340 -0.000 0.000 0.281 59 R C 0.644 177.213 176.300 0.448 0.000 0.969 59 R CA 0.595 56.904 56.100 0.348 0.000 1.093 59 R CB 0.038 30.465 30.300 0.212 0.000 0.917 59 R HN 0.886 nan 8.270 nan 0.000 0.408 60 G N 1.400 110.339 108.800 0.232 0.000 2.176 60 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 60 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 60 G C -0.341 174.191 174.900 -0.613 0.000 0.979 60 G CA 0.202 45.246 45.100 -0.094 0.000 0.641 60 G HN 0.558 nan 8.290 nan 0.000 0.530 61 F N -0.272 119.779 119.950 0.168 0.000 2.593 61 F HA 0.646 5.173 4.527 -0.000 0.000 0.320 61 F C 1.344 177.160 175.800 0.026 0.000 1.060 61 F CA 0.308 58.356 58.000 0.081 0.000 0.940 61 F CB 1.445 40.544 39.000 0.165 0.000 1.268 61 F HN 0.821 nan 8.300 nan 0.000 0.475 62 G N 1.448 110.298 108.800 0.083 0.000 2.622 62 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.307 62 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.307 62 G C 0.470 175.346 174.900 -0.041 0.000 1.226 62 G CA 0.588 45.657 45.100 -0.052 0.000 0.997 62 G HN 0.668 nan 8.290 nan 0.000 0.551 63 Q N 0.478 120.230 119.800 -0.079 0.000 2.280 63 Q HA 0.385 4.725 4.340 -0.000 0.000 0.201 63 Q C 0.996 177.152 176.000 0.260 0.000 0.890 63 Q CA 0.214 56.004 55.803 -0.023 0.000 0.947 63 Q CB 0.509 29.011 28.738 -0.394 0.000 1.081 63 Q HN 0.374 nan 8.270 nan 0.000 0.502 64 S N 0.446 116.311 115.700 0.276 0.000 2.614 64 S HA 0.201 4.670 4.470 -0.000 0.000 0.265 64 S C 0.339 175.076 174.600 0.228 0.000 1.303 64 S CA -0.532 57.883 58.200 0.358 0.000 1.000 64 S CB 1.179 64.587 63.200 0.347 0.000 0.935 64 S HN 0.159 nan 8.310 nan 0.000 0.551 65 S N 1.256 117.076 115.700 0.201 0.000 2.569 65 S HA 0.028 4.498 4.470 -0.000 0.000 0.274 65 S C 0.231 174.889 174.600 0.097 0.000 1.353 65 S CA -0.070 58.193 58.200 0.104 0.000 1.023 65 S CB 0.089 63.332 63.200 0.071 0.000 0.876 65 S HN 0.601 nan 8.310 nan 0.000 0.540 66 Q N 1.465 121.299 119.800 0.057 0.000 2.773 66 Q HA 0.248 4.588 4.340 -0.000 0.000 0.373 66 Q C -2.281 173.734 176.000 0.026 0.000 0.940 66 Q CA -1.550 54.278 55.803 0.040 0.000 1.015 66 Q CB 0.545 29.285 28.738 0.003 0.000 1.349 66 Q HN 0.479 nan 8.270 nan 0.000 0.413 67 P HA -0.016 nan 4.420 nan 0.000 0.271 67 P C 0.415 177.684 177.300 -0.053 0.000 1.233 67 P CA 0.126 63.211 63.100 -0.026 0.000 0.789 67 P CB 0.903 32.574 31.700 -0.048 0.000 0.951 68 T N -3.722 110.650 114.554 -0.302 0.000 3.214 68 T HA 0.269 4.619 4.350 -0.000 0.000 0.264 68 T C 0.348 174.662 174.700 -0.643 0.000 1.012 68 T CA -0.269 61.279 62.100 -0.920 0.000 0.901 68 T CB -1.039 67.116 68.868 -1.189 0.000 1.070 68 T HN 0.648 nan 8.240 nan 0.000 0.561 69 T N -3.381 111.065 114.554 -0.181 0.000 2.883 69 T HA 0.632 4.982 4.350 -0.000 0.000 0.301 69 T C 0.730 175.287 174.700 -0.238 0.000 1.158 69 T CA -0.185 61.846 62.100 -0.115 0.000 1.007 69 T CB 1.349 70.139 68.868 -0.129 0.000 1.186 69 T HN 0.866 nan 8.240 nan 0.000 0.499 70 G N 0.276 108.947 108.800 -0.215 0.000 2.131 70 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.223 70 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.223 70 G C -0.323 174.200 174.900 -0.630 0.000 0.990 70 G CA -0.211 44.664 45.100 -0.375 0.000 0.671 70 G HN 0.873 nan 8.290 nan 0.000 0.521 71 Y N 2.006 122.218 120.300 -0.147 0.000 2.636 71 Y HA 0.482 5.032 4.550 -0.000 0.000 0.341 71 Y C 0.619 176.230 175.900 -0.481 0.000 1.169 71 Y CA -0.173 57.782 58.100 -0.242 0.000 1.498 71 Y CB 0.213 38.731 38.460 0.098 0.000 1.362 71 Y HN 0.538 nan 8.280 nan 0.000 0.494 72 D N -2.039 117.776 120.400 -0.974 0.000 2.685 72 D HA 0.113 4.753 4.640 -0.000 0.000 0.236 72 D C -0.492 175.284 176.300 -0.873 0.000 1.233 72 D CA -0.760 52.842 54.000 -0.662 0.000 0.760 72 D CB 0.358 40.972 40.800 -0.309 0.000 1.410 72 D HN 0.036 nan 8.370 nan 0.000 0.439 73 Y N 0.444 120.612 120.300 -0.220 0.000 2.421 73 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 73 Y C 1.553 177.502 175.900 0.082 0.000 1.136 73 Y CA 1.133 59.279 58.100 0.077 0.000 1.255 73 Y CB -0.125 38.507 38.460 0.286 0.000 0.991 73 Y HN 0.481 nan 8.280 nan 0.000 0.552 74 D N -1.006 119.445 120.400 0.085 0.000 2.117 74 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 74 D C 2.085 178.435 176.300 0.085 0.000 0.987 74 D CA 1.833 55.894 54.000 0.103 0.000 0.829 74 D CB -0.430 40.388 40.800 0.029 0.000 0.961 74 D HN 0.253 nan 8.370 nan 0.000 0.460 75 T N 0.740 115.247 114.554 -0.078 0.000 2.777 75 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 75 T C 1.702 176.445 174.700 0.071 0.000 1.040 75 T CA 0.583 62.641 62.100 -0.070 0.000 1.141 75 T CB -0.310 68.415 68.868 -0.238 0.000 0.868 75 T HN 0.033 nan 8.240 nan 0.000 0.444 76 F N 1.884 121.856 119.950 0.037 0.000 2.161 76 F HA 0.070 4.597 4.527 -0.000 0.000 0.300 76 F C 2.635 178.551 175.800 0.193 0.000 1.089 76 F CA 0.142 58.194 58.000 0.087 0.000 1.282 76 F CB -1.338 37.665 39.000 0.005 0.000 1.010 76 F HN 0.165 nan 8.300 nan 0.000 0.485 77 A N -0.262 122.829 122.820 0.451 0.000 1.968 77 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 77 A C 2.415 180.183 177.584 0.307 0.000 1.169 77 A CA 1.258 53.565 52.037 0.450 0.000 0.638 77 A CB -1.062 18.276 19.000 0.564 0.000 0.812 77 A HN 0.258 nan 8.150 nan 0.000 0.446 78 A N 0.153 123.135 122.820 0.270 0.000 1.969 78 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 78 A C 1.697 179.289 177.584 0.014 0.000 1.169 78 A CA 1.761 53.882 52.037 0.140 0.000 0.635 78 A CB -0.451 18.655 19.000 0.177 0.000 0.810 78 A HN 0.421 nan 8.150 nan 0.000 0.445 79 D N -0.354 120.083 120.400 0.061 0.000 2.117 79 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 79 D C 1.833 178.042 176.300 -0.150 0.000 0.987 79 D CA 1.250 55.244 54.000 -0.010 0.000 0.829 79 D CB -0.404 40.456 40.800 0.099 0.000 0.961 79 D HN 0.357 nan 8.370 nan 0.000 0.460 80 L N 1.144 122.308 121.223 -0.099 0.000 2.046 80 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 80 L C 1.709 178.374 176.870 -0.342 0.000 1.077 80 L CA 1.659 56.343 54.840 -0.261 0.000 0.747 80 L CB -0.904 41.093 42.059 -0.102 0.000 0.896 80 L HN -0.082 nan 8.230 nan 0.000 0.432 81 N N -1.212 117.324 118.700 -0.274 0.000 2.069 81 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 81 N C 1.691 177.057 175.510 -0.239 0.000 1.031 81 N CA 2.211 55.076 53.050 -0.309 0.000 0.852 81 N CB -0.346 37.716 38.487 -0.709 0.000 1.018 81 N HN 0.428 nan 8.380 nan 0.000 0.423 82 T N -0.365 114.064 114.554 -0.208 0.000 2.720 82 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 82 T C 1.927 176.488 174.700 -0.232 0.000 1.037 82 T CA 1.310 63.305 62.100 -0.174 0.000 1.144 82 T CB -0.433 68.354 68.868 -0.134 0.000 0.864 82 T HN 0.042 nan 8.240 nan 0.000 0.444 83 V N 1.540 121.257 119.914 -0.329 0.000 2.287 83 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 83 V C 2.474 178.374 176.094 -0.323 0.000 1.053 83 V CA 1.619 63.671 62.300 -0.414 0.000 1.027 83 V CB -0.658 30.800 31.823 -0.608 0.000 0.646 83 V HN 0.453 nan 8.190 nan 0.000 0.447 84 L N -0.601 120.447 121.223 -0.292 0.000 2.093 84 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 84 L C 2.700 179.487 176.870 -0.139 0.000 1.085 84 L CA 1.178 55.888 54.840 -0.217 0.000 0.755 84 L CB -0.638 41.274 42.059 -0.244 0.000 0.904 84 L HN 0.315 nan 8.230 nan 0.000 0.435 85 E N -0.219 119.905 120.200 -0.126 0.000 2.107 85 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 85 E C 2.226 178.774 176.600 -0.087 0.000 0.982 85 E CA 1.473 57.826 56.400 -0.078 0.000 0.809 85 E CB -0.396 29.268 29.700 -0.061 0.000 0.756 85 E HN 0.402 nan 8.360 nan 0.000 0.459 86 T N 1.912 116.390 114.554 -0.126 0.000 2.746 86 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 86 T C 1.971 176.604 174.700 -0.111 0.000 1.039 86 T CA 0.808 62.835 62.100 -0.122 0.000 1.142 86 T CB -0.124 68.638 68.868 -0.176 0.000 0.866 86 T HN 0.104 nan 8.240 nan 0.000 0.444 87 L N 0.724 121.863 121.223 -0.140 0.000 2.492 87 L HA 0.085 4.425 4.340 -0.000 0.000 0.223 87 L C 0.835 177.669 176.870 -0.060 0.000 1.132 87 L CA 0.234 55.015 54.840 -0.099 0.000 0.850 87 L CB -0.457 41.526 42.059 -0.127 0.000 0.966 87 L HN 0.248 nan 8.230 nan 0.000 0.454 88 D N 1.105 121.470 120.400 -0.059 0.000 2.689 88 D HA -0.197 4.443 4.640 -0.000 0.000 0.237 88 D C -0.113 176.172 176.300 -0.026 0.000 1.148 88 D CA 0.485 54.465 54.000 -0.034 0.000 0.656 88 D CB -0.986 39.801 40.800 -0.022 0.000 1.050 88 D HN 0.143 nan 8.370 nan 0.000 0.426 89 L N 0.325 121.526 121.223 -0.036 0.000 2.417 89 L HA 0.324 4.664 4.340 -0.000 0.000 0.268 89 L C 1.038 177.904 176.870 -0.007 0.000 1.158 89 L CA -0.122 54.703 54.840 -0.026 0.000 0.819 89 L CB 0.848 42.882 42.059 -0.043 0.000 1.112 89 L HN 0.088 nan 8.230 nan 0.000 0.458 90 Q N 1.085 120.885 119.800 0.000 0.000 2.421 90 Q HA 0.216 4.555 4.340 -0.000 0.000 0.280 90 Q C -0.812 175.196 176.000 0.012 0.000 1.085 90 Q CA -0.707 55.103 55.803 0.011 0.000 0.807 90 Q CB 2.162 30.907 28.738 0.011 0.000 1.405 90 Q HN 0.562 nan 8.270 nan 0.000 0.419 91 D N -0.049 120.362 120.400 0.019 0.000 2.708 91 D HA -0.182 4.457 4.640 -0.000 0.000 0.236 91 D C -0.463 175.846 176.300 0.014 0.000 1.146 91 D CA 1.232 55.242 54.000 0.017 0.000 0.662 91 D CB -0.818 39.990 40.800 0.012 0.000 1.059 91 D HN 0.612 nan 8.370 nan 0.000 0.428 92 A N -0.428 122.399 122.820 0.011 0.000 2.286 92 A HA 0.602 4.922 4.320 -0.000 0.000 0.286 92 A C 0.417 177.995 177.584 -0.010 0.000 1.097 92 A CA -0.421 51.614 52.037 -0.004 0.000 0.821 92 A CB 1.289 20.275 19.000 -0.022 0.000 1.076 92 A HN 0.070 nan 8.150 nan 0.000 0.490 93 V N 2.206 122.100 119.914 -0.034 0.000 2.435 93 V HA 0.350 4.470 4.120 -0.000 0.000 0.290 93 V C -0.290 175.756 176.094 -0.079 0.000 1.030 93 V CA -0.240 62.030 62.300 -0.050 0.000 0.881 93 V CB 1.158 32.931 31.823 -0.084 0.000 0.983 93 V HN 0.681 nan 8.190 nan 0.000 0.445 94 L N 5.530 126.707 121.223 -0.076 0.000 2.287 94 L HA 0.622 4.962 4.340 -0.000 0.000 0.287 94 L C -0.719 176.056 176.870 -0.158 0.000 1.022 94 L CA -0.669 54.104 54.840 -0.112 0.000 0.814 94 L CB 1.740 43.747 42.059 -0.087 0.000 1.217 94 L HN 0.347 nan 8.230 nan 0.000 0.420 95 V N 2.330 122.135 119.914 -0.180 0.000 2.378 95 V HA 0.616 4.736 4.120 -0.000 0.000 0.288 95 V C 0.520 176.589 176.094 -0.041 0.000 1.016 95 V CA -0.484 61.715 62.300 -0.167 0.000 0.840 95 V CB 1.512 33.182 31.823 -0.255 0.000 0.994 95 V HN 0.862 nan 8.190 nan 0.000 0.431 96 G N 2.939 111.770 108.800 0.051 0.000 2.400 96 G HA2 0.662 4.622 3.960 -0.000 0.000 0.333 96 G HA3 0.662 4.622 3.960 -0.000 0.000 0.333 96 G C -1.538 173.606 174.900 0.407 0.000 1.143 96 G CA -0.478 44.763 45.100 0.236 0.000 0.914 96 G HN 0.513 nan 8.290 nan 0.000 0.480 97 F N 2.395 122.528 119.950 0.305 0.000 2.449 97 F HA 0.547 5.074 4.527 -0.000 0.000 0.342 97 F C 0.938 176.745 175.800 0.013 0.000 1.127 97 F CA 0.236 58.276 58.000 0.066 0.000 0.975 97 F CB 1.794 40.639 39.000 -0.258 0.000 1.146 97 F HN 0.790 nan 8.300 nan 0.000 0.444 98 S N 4.336 119.577 115.700 -0.765 0.000 4.150 98 S HA -0.402 4.068 4.470 -0.000 0.000 0.551 98 S C 1.708 176.206 174.600 -0.169 0.000 1.874 98 S CA 2.137 60.012 58.200 -0.542 0.000 4.241 98 S CB -1.224 61.539 63.200 -0.729 0.000 0.292 98 S HN 0.859 nan 8.310 nan 0.000 0.469 99 M N 1.093 120.663 119.600 -0.049 0.000 2.144 99 M HA -0.120 4.360 4.480 -0.000 0.000 0.260 99 M C 2.258 178.647 176.300 0.148 0.000 1.067 99 M CA 1.983 57.364 55.300 0.134 0.000 1.095 99 M CB -0.898 31.792 32.600 0.150 0.000 1.365 99 M HN 0.724 nan 8.290 nan 0.000 0.406 100 G N -0.134 108.707 108.800 0.069 0.000 2.448 100 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 100 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 100 G C 1.462 176.441 174.900 0.132 0.000 1.127 100 G CA 1.464 46.629 45.100 0.109 0.000 0.766 100 G HN 0.577 nan 8.290 nan 0.000 0.552 101 T N -1.556 113.053 114.554 0.091 0.000 2.929 101 T HA 0.075 4.424 4.350 -0.000 0.000 0.271 101 T C 2.341 176.984 174.700 -0.096 0.000 1.085 101 T CA 1.474 63.661 62.100 0.145 0.000 1.125 101 T CB -0.250 68.719 68.868 0.168 0.000 0.874 101 T HN 0.189 nan 8.240 nan 0.000 0.494 102 G N 1.069 109.705 108.800 -0.273 0.000 2.394 102 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.215 102 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.215 102 G C 1.481 176.372 174.900 -0.015 0.000 1.165 102 G CA 0.501 45.180 45.100 -0.702 0.000 0.784 102 G HN 0.506 nan 8.290 nan 0.000 0.535 103 E N 0.066 120.494 120.200 0.379 0.000 2.085 103 E HA -0.084 4.265 4.350 -0.000 0.000 0.194 103 E C 2.769 179.574 176.600 0.342 0.000 0.994 103 E CA 0.876 57.550 56.400 0.457 0.000 0.801 103 E CB -0.263 29.655 29.700 0.365 0.000 0.743 103 E HN 0.249 nan 8.360 nan 0.000 0.453 104 V N 0.768 120.829 119.914 0.246 0.000 2.261 104 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 104 V C 2.215 178.529 176.094 0.367 0.000 1.047 104 V CA 1.946 64.401 62.300 0.257 0.000 1.015 104 V CB -0.903 30.974 31.823 0.090 0.000 0.642 104 V HN 0.379 nan 8.190 nan 0.000 0.446 105 A N 0.213 123.230 122.820 0.329 0.000 1.873 105 A HA -0.234 4.085 4.320 -0.000 0.000 0.215 105 A C 2.313 180.050 177.584 0.254 0.000 1.186 105 A CA 2.120 54.307 52.037 0.249 0.000 0.616 105 A CB -0.528 18.440 19.000 -0.053 0.000 0.823 105 A HN 0.441 nan 8.150 nan 0.000 0.442 106 R N -1.339 119.339 120.500 0.297 0.000 2.092 106 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 106 R C 1.900 178.409 176.300 0.348 0.000 1.119 106 R CA 1.894 58.195 56.100 0.335 0.000 0.970 106 R CB -1.084 29.477 30.300 0.435 0.000 0.864 106 R HN 0.619 nan 8.270 nan 0.000 0.440 107 Y N -0.187 120.306 120.300 0.322 0.000 2.145 107 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 107 Y C 1.871 177.968 175.900 0.329 0.000 1.145 107 Y CA 1.945 60.273 58.100 0.381 0.000 1.148 107 Y CB -0.389 38.218 38.460 0.244 0.000 0.981 107 Y HN -0.100 nan 8.280 nan 0.000 0.507 108 V N -0.572 119.468 119.914 0.210 0.000 2.343 108 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 108 V C 2.666 178.766 176.094 0.010 0.000 1.051 108 V CA 2.049 64.395 62.300 0.077 0.000 1.036 108 V CB -1.021 30.939 31.823 0.228 0.000 0.654 108 V HN 0.543 nan 8.190 nan 0.000 0.451 109 S N -0.484 115.256 115.700 0.066 0.000 2.356 109 S HA -0.194 4.275 4.470 -0.000 0.000 0.223 109 S C 2.174 176.732 174.600 -0.070 0.000 1.032 109 S CA 2.262 60.475 58.200 0.023 0.000 1.005 109 S CB -0.197 63.043 63.200 0.067 0.000 0.867 109 S HN 0.608 nan 8.310 nan 0.000 0.449 110 S N -0.842 114.782 115.700 -0.127 0.000 2.425 110 S HA 0.180 4.650 4.470 -0.000 0.000 0.225 110 S C 1.029 175.285 174.600 -0.574 0.000 1.024 110 S CA 0.552 58.536 58.200 -0.361 0.000 0.951 110 S CB -0.184 62.721 63.200 -0.491 0.000 0.796 110 S HN 0.718 nan 8.310 nan 0.000 0.498 111 Y N 0.898 121.020 120.300 -0.297 0.000 2.430 111 Y HA 0.422 4.971 4.550 -0.000 0.000 0.248 111 Y C 1.391 177.104 175.900 -0.312 0.000 1.108 111 Y CA 0.075 57.964 58.100 -0.352 0.000 1.264 111 Y CB 0.252 38.345 38.460 -0.611 0.000 1.172 111 Y HN 0.304 nan 8.280 nan 0.000 0.520 112 G N 0.613 109.314 108.800 -0.165 0.000 2.760 112 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 112 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 112 G C 0.292 175.177 174.900 -0.025 0.000 1.359 112 G CA -0.101 44.961 45.100 -0.065 0.000 0.861 112 G HN 0.396 nan 8.290 nan 0.000 0.541 113 T N -2.924 111.661 114.554 0.051 0.000 3.266 113 T HA 0.664 5.013 4.350 -0.000 0.000 0.278 113 T C 1.857 176.618 174.700 0.101 0.000 1.010 113 T CA 1.010 63.177 62.100 0.112 0.000 0.909 113 T CB 0.818 69.751 68.868 0.110 0.000 1.122 113 T HN 2.011 nan 8.240 nan 0.000 0.536 114 A N 2.364 125.236 122.820 0.086 0.000 1.978 114 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 114 A C 2.337 179.968 177.584 0.078 0.000 1.170 114 A CA 0.870 52.950 52.037 0.072 0.000 0.636 114 A CB -0.380 18.657 19.000 0.062 0.000 0.810 114 A HN 0.529 nan 8.150 nan 0.000 0.448 115 R N -1.102 119.463 120.500 0.109 0.000 2.334 115 R HA 0.237 4.577 4.340 -0.000 0.000 0.216 115 R C -0.673 175.675 176.300 0.079 0.000 0.905 115 R CA -0.080 56.072 56.100 0.085 0.000 1.064 115 R CB 0.348 30.705 30.300 0.094 0.000 1.046 115 R HN 0.300 nan 8.270 nan 0.000 0.508 116 I N -0.053 120.577 120.570 0.101 0.000 2.406 116 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 116 I C 0.813 176.970 176.117 0.067 0.000 0.999 116 I CA -0.582 60.773 61.300 0.091 0.000 1.124 116 I CB 1.431 39.522 38.000 0.151 0.000 1.289 116 I HN -0.051 nan 8.210 nan 0.000 0.441 117 A N 6.274 129.118 122.820 0.041 0.000 2.063 117 A HA 0.269 4.589 4.320 -0.000 0.000 0.211 117 A C 0.754 178.352 177.584 0.023 0.000 1.177 117 A CA 0.712 52.764 52.037 0.024 0.000 0.759 117 A CB 0.414 19.414 19.000 0.001 0.000 0.857 117 A HN 0.681 nan 8.150 nan 0.000 0.468 118 K N -0.826 119.592 120.400 0.030 0.000 2.568 118 K HA 0.520 4.840 4.320 -0.000 0.000 0.273 118 K C -1.596 175.062 176.600 0.097 0.000 0.951 118 K CA -0.537 55.794 56.287 0.073 0.000 0.854 118 K CB 2.715 35.190 32.500 -0.043 0.000 1.424 118 K HN 0.191 nan 8.250 nan 0.000 0.427 119 V N -1.919 118.084 119.914 0.149 0.000 2.876 119 V HA 0.981 5.101 4.120 -0.000 0.000 0.312 119 V C -1.116 174.877 176.094 -0.169 0.000 1.085 119 V CA -0.861 61.394 62.300 -0.075 0.000 0.945 119 V CB 1.673 33.374 31.823 -0.203 0.000 1.017 119 V HN 0.874 nan 8.190 nan 0.000 0.428 120 A N 2.950 125.534 122.820 -0.394 0.000 2.393 120 A HA 0.923 5.243 4.320 -0.000 0.000 0.306 120 A C -1.452 175.841 177.584 -0.486 0.000 1.050 120 A CA -0.404 51.408 52.037 -0.374 0.000 0.724 120 A CB 1.383 20.292 19.000 -0.152 0.000 1.248 120 A HN 0.858 nan 8.150 nan 0.000 0.424 121 F N 2.228 122.172 119.950 -0.010 0.000 2.445 121 F HA 0.530 5.057 4.527 -0.000 0.000 0.348 121 F C -0.243 175.585 175.800 0.047 0.000 1.125 121 F CA -0.403 57.644 58.000 0.079 0.000 0.983 121 F CB 1.645 40.774 39.000 0.214 0.000 1.198 121 F HN 0.348 nan 8.300 nan 0.000 0.436 122 L N 3.335 124.675 121.223 0.195 0.000 2.313 122 L HA 0.696 5.035 4.340 -0.000 0.000 0.283 122 L C 0.546 177.344 176.870 -0.121 0.000 1.013 122 L CA -1.381 53.521 54.840 0.102 0.000 0.816 122 L CB 1.696 43.903 42.059 0.247 0.000 1.236 122 L HN 0.816 nan 8.230 nan 0.000 0.419 123 A N 2.395 125.047 122.820 -0.281 0.000 2.610 123 A HA -0.156 4.163 4.320 -0.000 0.000 0.299 123 A C 0.552 177.958 177.584 -0.296 0.000 1.487 123 A CA 0.488 52.124 52.037 -0.669 0.000 0.743 123 A CB -1.991 16.398 19.000 -1.019 0.000 1.070 123 A HN 0.675 nan 8.150 nan 0.000 0.439 124 S N -0.601 115.159 115.700 0.101 0.000 2.579 124 S HA 0.441 4.911 4.470 -0.000 0.000 0.275 124 S C 1.627 176.245 174.600 0.030 0.000 1.345 124 S CA 0.055 58.310 58.200 0.091 0.000 1.031 124 S CB 0.822 64.163 63.200 0.236 0.000 0.892 124 S HN 0.505 nan 8.310 nan 0.000 0.529 125 L N 0.512 121.667 121.223 -0.114 0.000 2.162 125 L HA 0.087 4.427 4.340 -0.000 0.000 0.205 125 L C 0.779 177.587 176.870 -0.103 0.000 1.086 125 L CA 0.690 55.488 54.840 -0.071 0.000 0.778 125 L CB -0.296 41.747 42.059 -0.028 0.000 0.928 125 L HN 0.545 nan 8.230 nan 0.000 0.446 126 E N 0.286 120.242 120.200 -0.407 0.000 2.436 126 E HA -0.052 4.297 4.350 -0.000 0.000 0.262 126 E C -1.706 174.695 176.600 -0.331 0.000 1.063 126 E CA -0.716 55.353 56.400 -0.552 0.000 0.944 126 E CB 0.248 28.952 29.700 -1.661 0.000 0.950 126 E HN -0.035 nan 8.360 nan 0.000 0.444 127 P HA 0.098 nan 4.420 nan 0.000 0.228 127 P C -0.706 176.728 177.300 0.223 0.000 1.166 127 P CA 0.424 63.483 63.100 -0.068 0.000 0.812 127 P CB 0.521 32.232 31.700 0.018 0.000 0.857 128 F N -0.586 119.378 119.950 0.024 0.000 2.925 128 F HA 0.195 4.722 4.527 -0.000 0.000 0.347 128 F C -0.181 175.650 175.800 0.052 0.000 1.187 128 F CA -1.124 56.899 58.000 0.038 0.000 1.189 128 F CB -0.088 38.914 39.000 0.004 0.000 1.479 128 F HN -0.361 nan 8.300 nan 0.000 0.645 129 L N 4.623 125.925 121.223 0.131 0.000 2.376 129 L HA 0.064 4.404 4.340 -0.000 0.000 0.219 129 L C 0.797 177.588 176.870 -0.132 0.000 1.133 129 L CA 0.689 55.537 54.840 0.013 0.000 0.816 129 L CB -0.205 41.886 42.059 0.052 0.000 0.933 129 L HN 0.392 nan 8.230 nan 0.000 0.449 130 L N 1.019 121.922 121.223 -0.533 0.000 2.367 130 L HA 0.077 4.417 4.340 -0.000 0.000 0.275 130 L C 0.559 177.137 176.870 -0.487 0.000 1.129 130 L CA 0.087 54.658 54.840 -0.448 0.000 0.839 130 L CB 0.532 42.278 42.059 -0.522 0.000 1.133 130 L HN 0.030 nan 8.230 nan 0.000 0.453 131 K N 3.222 123.499 120.400 -0.205 0.000 2.273 131 K HA 0.241 4.561 4.320 -0.000 0.000 0.287 131 K C -0.220 176.300 176.600 -0.134 0.000 1.089 131 K CA -0.211 55.980 56.287 -0.159 0.000 0.909 131 K CB 0.494 32.937 32.500 -0.095 0.000 1.123 131 K HN 0.771 nan 8.250 nan 0.000 0.473 132 T N -0.500 113.977 114.554 -0.128 0.000 2.804 132 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 132 T C 0.553 175.241 174.700 -0.020 0.000 1.099 132 T CA -0.839 61.227 62.100 -0.056 0.000 1.011 132 T CB 1.119 69.977 68.868 -0.016 0.000 1.291 132 T HN 0.339 nan 8.240 nan 0.000 0.523 133 D N 0.543 120.946 120.400 0.004 0.000 2.144 133 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 133 D C 1.593 177.907 176.300 0.024 0.000 0.984 133 D CA 1.511 55.517 54.000 0.010 0.000 0.834 133 D CB -0.095 40.712 40.800 0.012 0.000 0.955 133 D HN 0.828 nan 8.370 nan 0.000 0.465 134 D N -0.019 120.411 120.400 0.050 0.000 2.347 134 D HA -0.122 4.518 4.640 -0.000 0.000 0.213 134 D C 0.146 176.501 176.300 0.091 0.000 0.985 134 D CA 0.273 54.315 54.000 0.070 0.000 0.879 134 D CB 0.032 40.884 40.800 0.087 0.000 0.919 134 D HN -0.039 nan 8.370 nan 0.000 0.526 135 N N 0.563 119.305 118.700 0.071 0.000 2.791 135 N HA 0.194 4.934 4.740 -0.000 0.000 0.265 135 N C -2.091 173.398 175.510 -0.034 0.000 1.580 135 N CA -1.578 51.500 53.050 0.047 0.000 0.809 135 N CB 1.642 40.166 38.487 0.062 0.000 1.178 135 N HN -0.156 nan 8.380 nan 0.000 0.499 136 P HA -0.033 nan 4.420 nan 0.000 0.225 136 P C -0.090 177.188 177.300 -0.036 0.000 1.148 136 P CA 0.934 64.017 63.100 -0.029 0.000 0.779 136 P CB 0.450 32.141 31.700 -0.015 0.000 0.780 137 D N -0.065 120.319 120.400 -0.027 0.000 2.349 137 D HA 0.055 4.694 4.640 -0.000 0.000 0.224 137 D C 1.439 177.712 176.300 -0.046 0.000 1.029 137 D CA 0.355 54.339 54.000 -0.026 0.000 0.879 137 D CB -0.512 40.286 40.800 -0.002 0.000 0.906 137 D HN 0.128 nan 8.370 nan 0.000 0.528 138 G N 0.186 108.933 108.800 -0.088 0.000 2.614 138 G HA2 0.237 4.197 3.960 -0.000 0.000 0.239 138 G HA3 0.237 4.197 3.960 -0.000 0.000 0.239 138 G C 1.132 175.993 174.900 -0.064 0.000 1.240 138 G CA 0.144 45.173 45.100 -0.119 0.000 0.842 138 G HN 0.136 nan 8.290 nan 0.000 0.584 139 A N 0.955 123.768 122.820 -0.011 0.000 1.930 139 A HA 0.584 4.904 4.320 -0.000 0.000 0.215 139 A C 1.410 178.940 177.584 -0.090 0.000 1.176 139 A CA 1.991 54.019 52.037 -0.014 0.000 0.632 139 A CB -0.211 18.839 19.000 0.083 0.000 0.819 139 A HN 2.064 nan 8.150 nan 0.000 0.445 140 A N -1.826 120.978 122.820 -0.025 0.000 2.608 140 A HA 0.628 4.947 4.320 -0.000 0.000 0.292 140 A C -3.253 174.325 177.584 -0.010 0.000 1.066 140 A CA -1.342 50.605 52.037 -0.149 0.000 0.676 140 A CB 0.360 19.053 19.000 -0.511 0.000 1.277 140 A HN -0.016 nan 8.150 nan 0.000 0.413 141 P HA 0.162 nan 4.420 nan 0.000 0.270 141 P C 0.565 177.899 177.300 0.056 0.000 1.223 141 P CA -0.156 62.938 63.100 -0.010 0.000 0.785 141 P CB 0.630 32.316 31.700 -0.023 0.000 0.923 142 K N 1.207 121.611 120.400 0.008 0.000 2.152 142 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 142 K C 1.348 177.946 176.600 -0.004 0.000 1.048 142 K CA 1.668 57.932 56.287 -0.039 0.000 0.933 142 K CB -0.134 32.265 32.500 -0.168 0.000 0.721 142 K HN 0.311 nan 8.250 nan 0.000 0.447 143 E N -0.113 120.084 120.200 -0.006 0.000 2.209 143 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 143 E C 1.460 178.050 176.600 -0.016 0.000 0.993 143 E CA 1.193 57.586 56.400 -0.012 0.000 0.819 143 E CB -0.270 29.425 29.700 -0.007 0.000 0.745 143 E HN 0.369 nan 8.360 nan 0.000 0.477 144 F N -0.112 119.729 119.950 -0.182 0.000 2.134 144 F HA -0.158 4.368 4.527 -0.000 0.000 0.299 144 F C 1.501 177.125 175.800 -0.293 0.000 1.097 144 F CA 1.271 59.098 58.000 -0.289 0.000 1.264 144 F CB -0.134 38.577 39.000 -0.480 0.000 1.001 144 F HN -0.047 nan 8.300 nan 0.000 0.479 145 F N 0.865 120.796 119.950 -0.033 0.000 2.259 145 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 145 F C 2.238 177.943 175.800 -0.159 0.000 1.088 145 F CA 1.217 59.167 58.000 -0.084 0.000 1.358 145 F CB -0.985 38.077 39.000 0.104 0.000 1.040 145 F HN -0.044 nan 8.300 nan 0.000 0.505 146 D N -0.041 120.360 120.400 0.002 0.000 2.149 146 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 146 D C 2.529 178.758 176.300 -0.119 0.000 0.990 146 D CA 1.452 55.422 54.000 -0.050 0.000 0.839 146 D CB -0.875 39.897 40.800 -0.046 0.000 0.948 146 D HN 0.342 nan 8.370 nan 0.000 0.460 147 G N 0.517 109.215 108.800 -0.171 0.000 2.422 147 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.218 147 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.218 147 G C 1.780 176.556 174.900 -0.207 0.000 1.140 147 G CA 0.111 45.101 45.100 -0.183 0.000 0.775 147 G HN 0.261 nan 8.290 nan 0.000 0.545 148 I N 0.343 120.752 120.570 -0.268 0.000 2.202 148 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 148 I C 2.741 178.663 176.117 -0.325 0.000 1.091 148 I CA 0.420 61.602 61.300 -0.197 0.000 1.368 148 I CB -0.246 37.691 38.000 -0.104 0.000 1.058 148 I HN 0.007 nan 8.210 nan 0.000 0.410 149 V N 1.213 120.940 119.914 -0.312 0.000 2.287 149 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 149 V C 2.738 178.648 176.094 -0.306 0.000 1.053 149 V CA 2.120 64.208 62.300 -0.352 0.000 1.027 149 V CB -1.026 30.639 31.823 -0.263 0.000 0.646 149 V HN 0.511 nan 8.190 nan 0.000 0.447 150 A N -0.204 122.486 122.820 -0.218 0.000 1.933 150 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 150 A C 2.388 179.867 177.584 -0.174 0.000 1.175 150 A CA 2.023 53.959 52.037 -0.170 0.000 0.628 150 A CB -0.673 18.257 19.000 -0.116 0.000 0.814 150 A HN 0.587 nan 8.150 nan 0.000 0.444 151 A N -0.632 122.078 122.820 -0.184 0.000 1.969 151 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 151 A C 2.186 179.603 177.584 -0.279 0.000 1.169 151 A CA 1.571 53.537 52.037 -0.118 0.000 0.635 151 A CB -0.734 18.308 19.000 0.070 0.000 0.810 151 A HN 0.352 nan 8.150 nan 0.000 0.445 152 V N 0.294 119.830 119.914 -0.630 0.000 2.295 152 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 152 V C 2.364 178.222 176.094 -0.394 0.000 1.049 152 V CA 2.284 64.142 62.300 -0.737 0.000 1.024 152 V CB -0.651 30.675 31.823 -0.828 0.000 0.648 152 V HN 0.530 nan 8.190 nan 0.000 0.447 153 K N 0.184 120.403 120.400 -0.302 0.000 2.209 153 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 153 K C 2.208 178.727 176.600 -0.135 0.000 1.048 153 K CA 1.257 57.426 56.287 -0.198 0.000 0.940 153 K CB -0.298 32.097 32.500 -0.175 0.000 0.729 153 K HN 0.494 nan 8.250 nan 0.000 0.451 154 A N 1.166 123.912 122.820 -0.124 0.000 1.929 154 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 154 A C 0.544 178.104 177.584 -0.040 0.000 1.176 154 A CA 1.235 53.234 52.037 -0.064 0.000 0.628 154 A CB 0.212 19.188 19.000 -0.039 0.000 0.816 154 A HN 0.308 nan 8.150 nan 0.000 0.444 155 D N -2.141 118.220 120.400 -0.065 0.000 2.229 155 D HA 0.026 4.665 4.640 -0.000 0.000 0.209 155 D C 0.793 177.019 176.300 -0.123 0.000 1.295 155 D CA -0.109 53.877 54.000 -0.023 0.000 0.913 155 D CB 0.057 40.899 40.800 0.071 0.000 1.581 155 D HN 0.318 nan 8.370 nan 0.000 0.502 156 R N 1.912 122.198 120.500 -0.357 0.000 2.115 156 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 156 R C 0.757 176.558 176.300 -0.832 0.000 1.111 156 R CA 1.044 56.733 56.100 -0.684 0.000 0.976 156 R CB -0.546 29.278 30.300 -0.793 0.000 0.870 156 R HN 0.322 nan 8.270 nan 0.000 0.445 157 Y N 1.560 121.782 120.300 -0.131 0.000 2.181 157 Y HA -0.026 4.524 4.550 -0.000 0.000 0.288 157 Y C 2.883 179.005 175.900 0.370 0.000 1.146 157 Y CA 1.229 59.452 58.100 0.205 0.000 1.164 157 Y CB -0.552 38.127 38.460 0.364 0.000 0.982 157 Y HN 0.238 nan 8.280 nan 0.000 0.515 158 A N -0.455 122.572 122.820 0.345 0.000 1.968 158 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 158 A C 2.088 179.803 177.584 0.218 0.000 1.169 158 A CA 1.022 53.229 52.037 0.284 0.000 0.638 158 A CB -1.284 17.833 19.000 0.196 0.000 0.812 158 A HN 0.506 nan 8.150 nan 0.000 0.446 159 F N -0.049 119.875 119.950 -0.042 0.000 2.126 159 F HA -0.240 4.286 4.527 -0.000 0.000 0.299 159 F C 1.935 177.771 175.800 0.060 0.000 1.096 159 F CA 1.724 59.684 58.000 -0.067 0.000 1.255 159 F CB -0.391 38.458 39.000 -0.252 0.000 0.997 159 F HN 0.308 nan 8.300 nan 0.000 0.479 160 Y N 0.774 121.155 120.300 0.136 0.000 2.274 160 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 160 Y C 2.674 178.729 175.900 0.258 0.000 1.145 160 Y CA 1.445 59.573 58.100 0.047 0.000 1.203 160 Y CB -1.726 36.822 38.460 0.147 0.000 0.984 160 Y HN 0.058 nan 8.280 nan 0.000 0.533 161 T N -0.679 114.169 114.554 0.490 0.000 2.674 161 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 161 T C 2.341 177.177 174.700 0.228 0.000 1.039 161 T CA 1.641 63.974 62.100 0.388 0.000 1.150 161 T CB -0.957 68.064 68.868 0.255 0.000 0.864 161 T HN 0.542 nan 8.240 nan 0.000 0.427 162 G N 0.390 109.245 108.800 0.092 0.000 2.408 162 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 162 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 162 G C 1.372 176.260 174.900 -0.019 0.000 1.150 162 G CA 0.353 45.473 45.100 0.033 0.000 0.776 162 G HN 0.449 nan 8.290 nan 0.000 0.542 163 F N 0.933 120.664 119.950 -0.366 0.000 2.095 163 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 163 F C 2.151 177.842 175.800 -0.182 0.000 1.104 163 F CA 1.403 59.151 58.000 -0.421 0.000 1.232 163 F CB -0.195 38.320 39.000 -0.809 0.000 0.987 163 F HN 0.115 nan 8.300 nan 0.000 0.475 164 F N 0.356 120.385 119.950 0.133 0.000 2.407 164 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 164 F C 2.228 178.116 175.800 0.148 0.000 1.097 164 F CA 1.200 59.242 58.000 0.070 0.000 1.422 164 F CB -1.404 37.726 39.000 0.218 0.000 1.067 164 F HN 0.070 nan 8.300 nan 0.000 0.539 165 N N 0.331 119.190 118.700 0.264 0.000 2.120 165 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 165 N C 1.418 177.020 175.510 0.154 0.000 1.024 165 N CA 1.852 55.023 53.050 0.203 0.000 0.852 165 N CB -0.173 38.397 38.487 0.138 0.000 1.003 165 N HN 0.052 nan 8.380 nan 0.000 0.424 166 D N -1.157 119.280 120.400 0.061 0.000 2.305 166 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 166 D C 1.356 177.658 176.300 0.003 0.000 0.974 166 D CA 0.155 54.168 54.000 0.021 0.000 0.871 166 D CB -0.209 40.577 40.800 -0.024 0.000 0.947 166 D HN 0.282 nan 8.370 nan 0.000 0.516 167 F N 0.395 120.178 119.950 -0.278 0.000 2.134 167 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 167 F C 1.266 176.973 175.800 -0.154 0.000 1.097 167 F CA 1.345 59.142 58.000 -0.338 0.000 1.264 167 F CB 0.011 38.676 39.000 -0.559 0.000 1.001 167 F HN -0.084 nan 8.300 nan 0.000 0.479 168 Y N 0.223 120.756 120.300 0.390 0.000 2.485 168 Y HA 0.232 4.782 4.550 -0.000 0.000 0.260 168 Y C 0.341 176.345 175.900 0.174 0.000 1.173 168 Y CA -0.700 57.572 58.100 0.287 0.000 1.252 168 Y CB -1.000 37.634 38.460 0.291 0.000 1.123 168 Y HN -0.044 nan 8.280 nan 0.000 0.524 169 N N 0.654 119.499 118.700 0.242 0.000 2.686 169 N HA -0.225 4.514 4.740 -0.000 0.000 0.261 169 N C 0.664 176.280 175.510 0.176 0.000 1.001 169 N CA 0.587 53.739 53.050 0.170 0.000 0.764 169 N CB -1.315 37.253 38.487 0.135 0.000 0.898 169 N HN 0.449 nan 8.380 nan 0.000 0.544 170 L N -0.220 121.115 121.223 0.187 0.000 2.201 170 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 170 L C 2.074 179.006 176.870 0.102 0.000 1.105 170 L CA 1.522 56.453 54.840 0.152 0.000 0.775 170 L CB -0.289 41.864 42.059 0.156 0.000 0.913 170 L HN 0.367 nan 8.230 nan 0.000 0.440 171 D N -0.024 120.432 120.400 0.093 0.000 2.218 171 D HA -0.236 4.404 4.640 -0.000 0.000 0.204 171 D C 1.564 177.904 176.300 0.066 0.000 0.976 171 D CA 1.346 55.387 54.000 0.069 0.000 0.853 171 D CB -0.111 40.725 40.800 0.061 0.000 0.939 171 D HN 0.436 nan 8.370 nan 0.000 0.481 172 E N -0.770 119.477 120.200 0.078 0.000 2.201 172 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 172 E C 1.285 177.931 176.600 0.077 0.000 0.957 172 E CA 0.187 56.632 56.400 0.075 0.000 0.858 172 E CB 0.200 29.954 29.700 0.089 0.000 0.816 172 E HN 0.154 nan 8.360 nan 0.000 0.475 173 N N 0.398 119.155 118.700 0.096 0.000 2.250 173 N HA 0.053 4.792 4.740 -0.000 0.000 0.190 173 N C 0.009 175.557 175.510 0.063 0.000 1.116 173 N CA -0.096 53.008 53.050 0.091 0.000 0.881 173 N CB 0.623 39.196 38.487 0.143 0.000 1.006 173 N HN 0.055 nan 8.380 nan 0.000 0.491 174 L N 1.129 122.386 121.223 0.056 0.000 2.513 174 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 174 L C 1.271 178.152 176.870 0.018 0.000 1.187 174 L CA 0.944 55.800 54.840 0.028 0.000 0.895 174 L CB -0.034 42.043 42.059 0.030 0.000 1.147 174 L HN 0.457 nan 8.230 nan 0.000 0.483 175 G N 1.862 110.666 108.800 0.008 0.000 2.199 175 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 175 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 175 G C 0.628 175.534 174.900 0.010 0.000 0.982 175 G CA 1.149 46.253 45.100 0.007 0.000 0.632 175 G HN 0.992 nan 8.290 nan 0.000 0.529 176 T N -2.844 111.719 114.554 0.015 0.000 3.478 176 T HA 0.309 4.659 4.350 -0.000 0.000 0.223 176 T C 1.856 176.558 174.700 0.003 0.000 0.958 176 T CA 0.850 62.953 62.100 0.005 0.000 1.324 176 T CB 0.082 68.952 68.868 0.004 0.000 1.262 176 T HN 0.189 nan 8.240 nan 0.000 0.379 177 R N 0.383 120.890 120.500 0.011 0.000 2.240 177 R HA 0.516 4.855 4.340 -0.000 0.000 0.203 177 R C 0.176 176.546 176.300 0.116 0.000 1.011 177 R CA 0.320 56.425 56.100 0.008 0.000 1.007 177 R CB 0.161 30.447 30.300 -0.024 0.000 0.911 177 R HN 0.453 nan 8.270 nan 0.000 0.468 178 I N 0.816 121.444 120.570 0.097 0.000 2.607 178 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 178 I C -0.579 175.531 176.117 -0.012 0.000 1.129 178 I CA -0.664 60.687 61.300 0.084 0.000 1.042 178 I CB 1.949 39.871 38.000 -0.130 0.000 1.242 178 I HN 0.009 nan 8.210 nan 0.000 0.421 179 S N 4.123 119.815 115.700 -0.014 0.000 2.632 179 S HA 0.314 4.784 4.470 -0.000 0.000 0.267 179 S C 0.786 175.312 174.600 -0.123 0.000 1.276 179 S CA -0.441 57.729 58.200 -0.050 0.000 0.998 179 S CB 1.551 64.740 63.200 -0.018 0.000 0.953 179 S HN 0.769 nan 8.310 nan 0.000 0.547 180 E N 0.834 120.981 120.200 -0.088 0.000 2.118 180 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 180 E C 1.713 178.234 176.600 -0.132 0.000 0.992 180 E CA 1.644 57.985 56.400 -0.098 0.000 0.804 180 E CB -0.159 29.502 29.700 -0.066 0.000 0.741 180 E HN 0.760 nan 8.360 nan 0.000 0.458 181 E N 0.560 120.687 120.200 -0.123 0.000 2.077 181 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 181 E C 1.888 178.354 176.600 -0.223 0.000 0.989 181 E CA 1.195 57.513 56.400 -0.137 0.000 0.800 181 E CB -0.161 29.482 29.700 -0.095 0.000 0.746 181 E HN 0.275 nan 8.360 nan 0.000 0.452 182 A N 0.448 123.077 122.820 -0.318 0.000 1.969 182 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 182 A C 2.401 179.628 177.584 -0.595 0.000 1.169 182 A CA 1.022 52.706 52.037 -0.587 0.000 0.635 182 A CB -0.473 17.952 19.000 -0.958 0.000 0.810 182 A HN 0.146 nan 8.150 nan 0.000 0.445 183 V N 0.022 119.655 119.914 -0.468 0.000 2.358 183 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 183 V C 2.602 178.534 176.094 -0.270 0.000 1.047 183 V CA 2.150 64.211 62.300 -0.399 0.000 1.035 183 V CB -0.795 30.891 31.823 -0.228 0.000 0.658 183 V HN 0.682 nan 8.190 nan 0.000 0.452 184 R N 0.668 121.057 120.500 -0.185 0.000 2.091 184 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 184 R C 2.315 178.583 176.300 -0.055 0.000 1.136 184 R CA 2.005 58.054 56.100 -0.085 0.000 0.959 184 R CB -0.522 29.721 30.300 -0.096 0.000 0.856 184 R HN 0.639 nan 8.270 nan 0.000 0.437 185 N N -0.141 118.461 118.700 -0.162 0.000 2.149 185 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 185 N C 1.325 176.717 175.510 -0.197 0.000 1.019 185 N CA 1.779 54.733 53.050 -0.160 0.000 0.857 185 N CB -0.011 38.336 38.487 -0.232 0.000 0.997 185 N HN 0.180 nan 8.380 nan 0.000 0.426 186 S N -0.082 115.407 115.700 -0.352 0.000 2.368 186 S HA -0.141 4.328 4.470 -0.000 0.000 0.225 186 S C 1.344 175.685 174.600 -0.431 0.000 1.030 186 S CA 0.995 58.875 58.200 -0.532 0.000 0.999 186 S CB -0.522 62.093 63.200 -0.976 0.000 0.844 186 S HN 0.575 nan 8.310 nan 0.000 0.459 187 W N 2.687 123.728 121.300 -0.431 0.000 2.358 187 W HA -0.113 4.547 4.660 -0.000 0.000 0.303 187 W C 1.793 178.284 176.519 -0.046 0.000 1.208 187 W CA 1.496 58.807 57.345 -0.056 0.000 1.274 187 W CB -0.614 28.883 29.460 0.061 0.000 1.138 187 W HN 0.322 nan 8.180 nan 0.000 0.515 188 N N -1.056 117.794 118.700 0.249 0.000 2.120 188 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 188 N C 1.554 176.990 175.510 -0.122 0.000 1.024 188 N CA 2.109 55.225 53.050 0.110 0.000 0.852 188 N CB -0.480 38.089 38.487 0.136 0.000 1.003 188 N HN 0.060 nan 8.380 nan 0.000 0.424 189 T N 0.671 115.138 114.554 -0.144 0.000 2.746 189 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 189 T C 2.072 176.617 174.700 -0.258 0.000 1.039 189 T CA 1.209 63.209 62.100 -0.167 0.000 1.142 189 T CB -0.362 68.416 68.868 -0.151 0.000 0.866 189 T HN 0.330 nan 8.240 nan 0.000 0.444 190 A N 1.598 124.169 122.820 -0.415 0.000 1.883 190 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 190 A C 2.639 179.778 177.584 -0.742 0.000 1.186 190 A CA 1.954 53.528 52.037 -0.772 0.000 0.624 190 A CB -1.152 17.006 19.000 -1.404 0.000 0.822 190 A HN 0.522 nan 8.150 nan 0.000 0.444 191 A N 0.049 122.454 122.820 -0.691 0.000 2.015 191 A HA -0.025 4.294 4.320 -0.000 0.000 0.219 191 A C 2.399 179.934 177.584 -0.082 0.000 1.163 191 A CA 2.046 53.914 52.037 -0.283 0.000 0.646 191 A CB -0.805 17.888 19.000 -0.510 0.000 0.806 191 A HN 1.041 nan 8.150 nan 0.000 0.448 192 S N -0.260 115.361 115.700 -0.131 0.000 2.481 192 S HA 0.224 4.694 4.470 -0.000 0.000 0.231 192 S C 1.223 175.783 174.600 -0.067 0.000 0.996 192 S CA 0.481 58.645 58.200 -0.060 0.000 0.942 192 S CB -0.810 62.351 63.200 -0.064 0.000 0.768 192 S HN 0.690 nan 8.310 nan 0.000 0.520 193 G N 0.584 109.308 108.800 -0.127 0.000 2.636 193 G HA2 0.474 4.434 3.960 -0.000 0.000 0.246 193 G HA3 0.474 4.434 3.960 -0.000 0.000 0.246 193 G C 0.334 175.129 174.900 -0.174 0.000 1.216 193 G CA -0.309 44.672 45.100 -0.199 0.000 0.854 193 G HN 0.549 nan 8.290 nan 0.000 0.572 194 G N -0.659 107.983 108.800 -0.264 0.000 2.491 194 G HA2 0.336 4.296 3.960 -0.000 0.000 0.242 194 G HA3 0.336 4.296 3.960 -0.000 0.000 0.242 194 G C 0.771 175.564 174.900 -0.178 0.000 1.266 194 G CA 0.181 45.182 45.100 -0.165 0.000 0.844 194 G HN 0.738 nan 8.290 nan 0.000 0.571 195 F N 1.787 121.698 119.950 -0.065 0.000 2.171 195 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 195 F C 1.875 177.611 175.800 -0.107 0.000 1.090 195 F CA 1.054 58.999 58.000 -0.091 0.000 1.293 195 F CB -0.522 38.454 39.000 -0.040 0.000 1.013 195 F HN 0.383 nan 8.300 nan 0.000 0.486 196 F N 1.605 120.709 119.950 -1.410 0.000 2.128 196 F HA 0.073 4.600 4.527 -0.000 0.000 0.295 196 F C 2.473 177.833 175.800 -0.733 0.000 1.100 196 F CA 1.329 58.703 58.000 -1.043 0.000 1.260 196 F CB -0.852 37.516 39.000 -1.052 0.000 1.009 196 F HN 0.080 nan 8.300 nan 0.000 0.476 197 A N 0.247 122.732 122.820 -0.558 0.000 1.972 197 A HA -0.062 4.257 4.320 -0.000 0.000 0.219 197 A C 2.370 179.740 177.584 -0.357 0.000 1.169 197 A CA 1.568 53.132 52.037 -0.789 0.000 0.635 197 A CB -1.481 17.088 19.000 -0.717 0.000 0.810 197 A HN 0.473 nan 8.150 nan 0.000 0.446 198 A N -0.259 122.400 122.820 -0.269 0.000 1.908 198 A HA 0.135 4.454 4.320 -0.000 0.000 0.218 198 A C 2.382 179.937 177.584 -0.048 0.000 1.181 198 A CA 2.135 54.188 52.037 0.026 0.000 0.627 198 A CB -0.762 18.218 19.000 -0.033 0.000 0.818 198 A HN 1.081 nan 8.150 nan 0.000 0.445 199 A N -1.299 121.337 122.820 -0.307 0.000 2.095 199 A HA 0.521 4.841 4.320 -0.000 0.000 0.212 199 A C 2.211 179.518 177.584 -0.462 0.000 1.162 199 A CA 1.251 53.045 52.037 -0.405 0.000 0.753 199 A CB -0.433 18.313 19.000 -0.423 0.000 0.840 199 A HN 0.869 nan 8.150 nan 0.000 0.468 200 A N -0.247 122.258 122.820 -0.525 0.000 1.984 200 A HA 0.430 4.750 4.320 -0.000 0.000 0.214 200 A C 2.353 179.778 177.584 -0.265 0.000 1.173 200 A CA 1.259 53.030 52.037 -0.445 0.000 0.673 200 A CB -0.733 17.948 19.000 -0.532 0.000 0.830 200 A HN 0.843 nan 8.150 nan 0.000 0.453 201 A N 0.838 123.568 122.820 -0.149 0.000 1.908 201 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 201 A C 0.067 177.375 177.584 -0.459 0.000 1.181 201 A CA 1.963 54.038 52.037 0.063 0.000 0.627 201 A CB -1.662 17.666 19.000 0.545 0.000 0.818 201 A HN 0.434 nan 8.150 nan 0.000 0.445 202 P HA -0.133 nan 4.420 nan 0.000 0.220 202 P C 1.600 178.251 177.300 -1.082 0.000 1.148 202 P CA 1.863 63.744 63.100 -2.032 0.000 0.803 202 P CB -0.371 30.235 31.700 -1.824 0.000 0.782 203 T N -4.206 109.978 114.554 -0.618 0.000 3.007 203 T HA -0.118 4.231 4.350 -0.000 0.000 0.270 203 T C 1.641 175.868 174.700 -0.788 0.000 1.107 203 T CA 1.749 63.528 62.100 -0.536 0.000 1.118 203 T CB -1.518 67.198 68.868 -0.252 0.000 0.889 203 T HN 0.208 nan 8.240 nan 0.000 0.506 204 T N -2.910 111.391 114.554 -0.422 0.000 3.067 204 T HA 0.036 4.386 4.350 -0.000 0.000 0.257 204 T C 1.478 176.250 174.700 0.119 0.000 1.105 204 T CA -0.210 61.828 62.100 -0.104 0.000 1.104 204 T CB -0.547 68.423 68.868 0.169 0.000 0.925 204 T HN 0.391 nan 8.240 nan 0.000 0.498 205 W N 2.679 123.877 121.300 -0.170 0.000 2.342 205 W HA 0.010 4.669 4.660 -0.001 0.000 0.297 205 W C 1.590 178.057 176.519 -0.087 0.000 1.213 205 W CA 0.276 57.596 57.345 -0.043 0.000 1.251 205 W CB -1.319 28.087 29.460 -0.090 0.000 1.136 205 W HN 0.646 nan 8.180 nan 0.000 0.526 206 Y N -0.725 119.599 120.300 0.041 0.000 2.645 206 Y HA 0.503 5.053 4.550 -0.000 0.000 0.307 206 Y C 0.542 176.509 175.900 0.112 0.000 1.151 206 Y CA -1.035 57.036 58.100 -0.048 0.000 1.291 206 Y CB -1.564 36.681 38.460 -0.358 0.000 1.135 206 Y HN -0.397 nan 8.280 nan 0.000 0.523 207 T N 2.057 116.572 114.554 -0.065 0.000 2.946 207 T HA -0.086 4.264 4.350 -0.000 0.000 0.311 207 T C -0.258 174.094 174.700 -0.579 0.000 1.063 207 T CA 0.212 62.092 62.100 -0.365 0.000 1.139 207 T CB 0.249 68.746 68.868 -0.618 0.000 0.994 207 T HN 0.373 nan 8.240 nan 0.000 0.547 208 D N 1.488 121.426 120.400 -0.770 0.000 2.339 208 D HA 0.157 4.797 4.640 -0.000 0.000 0.241 208 D C -0.248 175.611 176.300 -0.735 0.000 1.183 208 D CA -0.591 52.783 54.000 -1.043 0.000 0.859 208 D CB 0.149 40.058 40.800 -1.485 0.000 1.067 208 D HN 0.396 nan 8.370 nan 0.000 0.484 209 F N 2.351 122.154 119.950 -0.245 0.000 2.641 209 F HA 0.279 4.806 4.527 -0.000 0.000 0.302 209 F C 2.100 177.800 175.800 -0.166 0.000 1.098 209 F CA -0.352 57.528 58.000 -0.201 0.000 1.318 209 F CB 0.169 39.023 39.000 -0.244 0.000 1.035 209 F HN 0.257 nan 8.300 nan 0.000 0.551 210 R N 0.303 120.776 120.500 -0.046 0.000 2.120 210 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 210 R C 2.200 178.494 176.300 -0.010 0.000 1.123 210 R CA 1.238 57.330 56.100 -0.014 0.000 0.975 210 R CB -0.346 29.942 30.300 -0.020 0.000 0.866 210 R HN 0.277 nan 8.270 nan 0.000 0.446 211 A N 0.642 123.440 122.820 -0.038 0.000 2.169 211 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 211 A C 1.129 178.720 177.584 0.012 0.000 1.153 211 A CA 0.756 52.781 52.037 -0.020 0.000 0.756 211 A CB 0.124 19.096 19.000 -0.046 0.000 0.813 211 A HN 0.117 nan 8.150 nan 0.000 0.471 212 D N 0.164 120.590 120.400 0.043 0.000 2.213 212 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 212 D C 1.775 178.127 176.300 0.086 0.000 0.961 212 D CA 0.700 54.749 54.000 0.082 0.000 0.853 212 D CB -0.134 40.762 40.800 0.160 0.000 0.967 212 D HN 0.498 nan 8.370 nan 0.000 0.496 213 I N 1.518 122.133 120.570 0.075 0.000 2.208 213 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 213 I C -0.718 175.456 176.117 0.096 0.000 1.097 213 I CA 1.070 62.427 61.300 0.096 0.000 1.363 213 I CB -1.266 36.795 38.000 0.103 0.000 1.051 213 I HN -0.025 nan 8.210 nan 0.000 0.413 214 P HA -0.100 nan 4.420 nan 0.000 0.228 214 P C 1.069 178.405 177.300 0.060 0.000 1.151 214 P CA 1.185 64.319 63.100 0.056 0.000 0.770 214 P CB -0.094 31.627 31.700 0.035 0.000 0.786 215 R N -0.827 119.714 120.500 0.068 0.000 2.317 215 R HA 0.195 4.535 4.340 -0.000 0.000 0.208 215 R C 0.499 176.858 176.300 0.099 0.000 0.914 215 R CA -0.077 56.063 56.100 0.067 0.000 1.060 215 R CB -0.160 30.170 30.300 0.050 0.000 1.015 215 R HN 0.253 nan 8.270 nan 0.000 0.498 216 I N 3.425 124.074 120.570 0.131 0.000 2.311 216 I HA -0.033 4.137 4.170 -0.000 0.000 0.297 216 I C -0.058 176.145 176.117 0.144 0.000 1.131 216 I CA 0.070 61.477 61.300 0.179 0.000 1.289 216 I CB 0.406 38.556 38.000 0.250 0.000 1.446 216 I HN 0.075 nan 8.210 nan 0.000 0.524 217 D N 5.981 126.456 120.400 0.125 0.000 2.772 217 D HA 0.208 4.848 4.640 -0.000 0.000 0.272 217 D C -0.178 176.183 176.300 0.101 0.000 1.314 217 D CA -0.237 53.822 54.000 0.098 0.000 0.835 217 D CB 0.171 41.015 40.800 0.073 0.000 1.080 217 D HN 0.212 nan 8.370 nan 0.000 0.482 218 V N -4.589 115.401 119.914 0.127 0.000 3.130 218 V HA 0.754 4.873 4.120 -0.000 0.000 0.310 218 V C -2.889 173.299 176.094 0.156 0.000 1.158 218 V CA -2.578 59.796 62.300 0.123 0.000 1.029 218 V CB 1.432 33.327 31.823 0.120 0.000 1.057 218 V HN -0.265 nan 8.190 nan 0.000 0.436 219 P HA 0.494 nan 4.420 nan 0.000 0.265 219 P C -0.566 176.965 177.300 0.384 0.000 1.193 219 P CA 0.628 63.868 63.100 0.232 0.000 0.765 219 P CB 0.585 32.378 31.700 0.156 0.000 0.823 220 A N 2.793 125.832 122.820 0.365 0.000 2.539 220 A HA 0.731 5.051 4.320 -0.000 0.000 0.296 220 A C -1.719 175.728 177.584 -0.229 0.000 1.073 220 A CA -0.579 51.571 52.037 0.188 0.000 0.700 220 A CB 1.246 20.383 19.000 0.229 0.000 1.296 220 A HN 0.505 nan 8.150 nan 0.000 0.405 221 L N 1.602 122.454 121.223 -0.619 0.000 2.365 221 L HA 0.816 5.156 4.340 -0.000 0.000 0.273 221 L C -1.402 175.299 176.870 -0.282 0.000 1.000 221 L CA -0.313 54.073 54.840 -0.757 0.000 0.819 221 L CB 1.341 42.551 42.059 -1.415 0.000 1.284 221 L HN 0.596 nan 8.230 nan 0.000 0.418 222 I N 5.912 126.336 120.570 -0.244 0.000 2.406 222 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 222 I C -1.043 174.919 176.117 -0.257 0.000 0.999 222 I CA -0.528 60.683 61.300 -0.148 0.000 1.124 222 I CB 1.911 39.798 38.000 -0.190 0.000 1.289 222 I HN 0.577 nan 8.210 nan 0.000 0.441 223 L N 6.535 127.677 121.223 -0.136 0.000 2.431 223 L HA 0.627 4.966 4.340 -0.000 0.000 0.266 223 L C -1.626 175.211 176.870 -0.054 0.000 0.978 223 L CA -0.325 54.405 54.840 -0.183 0.000 0.822 223 L CB 2.141 44.121 42.059 -0.130 0.000 1.310 223 L HN 0.641 nan 8.230 nan 0.000 0.409 224 H N 1.642 120.587 119.070 -0.208 0.000 3.046 224 H HA 0.635 5.191 4.556 -0.000 0.000 0.361 224 H C -0.485 174.765 175.328 -0.130 0.000 1.235 224 H CA 0.057 56.029 56.048 -0.127 0.000 1.146 224 H CB 2.198 31.910 29.762 -0.084 0.000 1.859 224 H HN 0.781 nan 8.280 nan 0.000 0.548 225 G N 0.089 108.848 108.800 -0.069 0.000 2.395 225 G HA2 0.284 4.244 3.960 -0.000 0.000 0.283 225 G HA3 0.284 4.244 3.960 -0.000 0.000 0.283 225 G C 0.969 175.901 174.900 0.054 0.000 1.178 225 G CA 0.073 45.130 45.100 -0.072 0.000 0.837 225 G HN 0.747 nan 8.290 nan 0.000 0.518 226 T N -0.881 113.672 114.554 -0.002 0.000 3.055 226 T HA 0.054 4.404 4.350 -0.000 0.000 0.265 226 T C 1.754 176.469 174.700 0.025 0.000 1.111 226 T CA 1.035 63.151 62.100 0.028 0.000 1.118 226 T CB 0.262 69.138 68.868 0.013 0.000 0.909 226 T HN 0.569 nan 8.240 nan 0.000 0.501 227 G N 0.866 109.667 108.800 0.001 0.000 3.523 227 G HA2 0.161 4.121 3.960 -0.000 0.000 0.270 227 G HA3 0.161 4.121 3.960 -0.000 0.000 0.270 227 G C -0.171 174.741 174.900 0.019 0.000 1.134 227 G CA -0.453 44.654 45.100 0.012 0.000 0.825 227 G HN 0.409 nan 8.290 nan 0.000 0.534 228 D N 0.713 121.138 120.400 0.042 0.000 2.346 228 D HA 0.113 4.753 4.640 -0.000 0.000 0.260 228 D C 1.339 177.655 176.300 0.026 0.000 1.252 228 D CA -0.130 53.897 54.000 0.045 0.000 0.895 228 D CB 0.713 41.587 40.800 0.122 0.000 1.097 228 D HN 0.187 nan 8.370 nan 0.000 0.489 229 R N 1.804 122.297 120.500 -0.012 0.000 2.246 229 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 229 R C 1.678 177.946 176.300 -0.052 0.000 0.984 229 R CA 0.586 56.673 56.100 -0.022 0.000 1.015 229 R CB 0.344 30.638 30.300 -0.011 0.000 0.930 229 R HN 0.375 nan 8.270 nan 0.000 0.475 230 T N 0.678 115.147 114.554 -0.142 0.000 2.852 230 T HA 0.125 4.474 4.350 -0.000 0.000 0.256 230 T C 0.705 175.315 174.700 -0.151 0.000 1.038 230 T CA 0.735 62.689 62.100 -0.243 0.000 1.141 230 T CB 0.234 68.675 68.868 -0.713 0.000 0.869 230 T HN 0.024 nan 8.240 nan 0.000 0.439 231 L N 2.357 123.511 121.223 -0.114 0.000 2.417 231 L HA 0.385 4.725 4.340 -0.000 0.000 0.259 231 L C -2.879 174.076 176.870 0.143 0.000 1.023 231 L CA -2.235 52.632 54.840 0.044 0.000 0.901 231 L CB 1.764 43.871 42.059 0.081 0.000 1.227 231 L HN -0.109 nan 8.230 nan 0.000 0.454 232 P HA 0.048 nan 4.420 nan 0.000 0.264 232 P C 1.080 178.354 177.300 -0.043 0.000 1.193 232 P CA 0.234 63.345 63.100 0.018 0.000 0.763 232 P CB 1.105 32.790 31.700 -0.025 0.000 0.810 233 I N 3.616 124.147 120.570 -0.066 0.000 2.335 233 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 233 I C 1.970 177.997 176.117 -0.151 0.000 1.129 233 I CA 1.468 62.613 61.300 -0.258 0.000 1.402 233 I CB -0.004 37.943 38.000 -0.088 0.000 1.069 233 I HN 0.434 nan 8.210 nan 0.000 0.424 234 E N 0.349 120.509 120.200 -0.068 0.000 2.204 234 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 234 E C 0.890 177.465 176.600 -0.041 0.000 0.989 234 E CA 1.507 57.882 56.400 -0.042 0.000 0.824 234 E CB -0.701 28.981 29.700 -0.029 0.000 0.756 234 E HN 0.630 nan 8.360 nan 0.000 0.477 235 N N 0.241 118.911 118.700 -0.048 0.000 2.205 235 N HA 0.035 4.775 4.740 -0.000 0.000 0.201 235 N C 0.787 176.283 175.510 -0.022 0.000 1.128 235 N CA 0.769 53.802 53.050 -0.029 0.000 0.867 235 N CB 1.011 39.486 38.487 -0.021 0.000 0.996 235 N HN 0.376 nan 8.380 nan 0.000 0.503 236 T N -3.410 111.106 114.554 -0.064 0.000 3.216 236 T HA 0.404 4.754 4.350 -0.000 0.000 0.167 236 T C 1.938 176.632 174.700 -0.009 0.000 0.905 236 T CA 0.307 62.375 62.100 -0.053 0.000 1.042 236 T CB -0.728 68.101 68.868 -0.065 0.000 1.787 236 T HN -0.108 nan 8.240 nan 0.000 0.355 237 A N 1.715 124.445 122.820 -0.150 0.000 1.917 237 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 237 A C 2.527 180.248 177.584 0.227 0.000 1.182 237 A CA 1.913 54.019 52.037 0.115 0.000 0.633 237 A CB -0.924 18.061 19.000 -0.025 0.000 0.819 237 A HN 0.595 nan 8.150 nan 0.000 0.448 238 R N -0.930 119.627 120.500 0.095 0.000 2.115 238 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 238 R C 1.944 178.257 176.300 0.021 0.000 1.111 238 R CA 1.355 57.480 56.100 0.043 0.000 0.976 238 R CB -0.350 29.960 30.300 0.016 0.000 0.870 238 R HN 0.439 nan 8.270 nan 0.000 0.445 239 V N 0.351 120.296 119.914 0.052 0.000 2.591 239 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 239 V C 1.899 178.078 176.094 0.141 0.000 1.053 239 V CA 1.120 63.455 62.300 0.059 0.000 1.068 239 V CB -0.561 31.288 31.823 0.045 0.000 0.689 239 V HN 0.202 nan 8.190 nan 0.000 0.462 240 F N 0.966 120.909 119.950 -0.011 0.000 2.186 240 F HA -0.130 4.396 4.527 -0.000 0.000 0.299 240 F C 2.350 178.168 175.800 0.030 0.000 1.090 240 F CA 1.847 59.836 58.000 -0.018 0.000 1.307 240 F CB -0.901 38.072 39.000 -0.045 0.000 1.019 240 F HN 0.309 nan 8.300 nan 0.000 0.489 241 H N -0.610 118.439 119.070 -0.035 0.000 2.423 241 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 241 H C 2.140 177.376 175.328 -0.152 0.000 1.075 241 H CA 1.154 57.072 56.048 -0.217 0.000 1.342 241 H CB 0.231 29.677 29.762 -0.526 0.000 1.395 241 H HN 0.100 nan 8.280 nan 0.000 0.530 242 K N 0.792 121.122 120.400 -0.117 0.000 2.148 242 K HA -0.014 4.305 4.320 -0.000 0.000 0.204 242 K C 2.024 178.577 176.600 -0.077 0.000 1.050 242 K CA 1.128 57.327 56.287 -0.147 0.000 0.942 242 K CB -0.181 32.269 32.500 -0.083 0.000 0.724 242 K HN 0.286 nan 8.250 nan 0.000 0.446 243 A N -0.465 122.368 122.820 0.021 0.000 2.067 243 A HA 0.112 4.431 4.320 -0.000 0.000 0.217 243 A C 0.716 178.335 177.584 0.058 0.000 1.156 243 A CA 0.601 52.677 52.037 0.064 0.000 0.683 243 A CB 0.041 19.128 19.000 0.145 0.000 0.808 243 A HN 0.248 nan 8.150 nan 0.000 0.455 244 L N 0.421 121.657 121.223 0.022 0.000 2.594 244 L HA 0.385 4.725 4.340 -0.000 0.000 0.245 244 L C -2.135 174.713 176.870 -0.037 0.000 1.460 244 L CA -1.523 53.312 54.840 -0.008 0.000 0.865 244 L CB 1.617 43.622 42.059 -0.090 0.000 1.131 244 L HN -0.050 nan 8.230 nan 0.000 0.506 245 P HA -0.084 nan 4.420 nan 0.000 0.226 245 P C 1.061 178.333 177.300 -0.047 0.000 1.153 245 P CA 1.011 63.964 63.100 -0.245 0.000 0.777 245 P CB 0.272 31.838 31.700 -0.222 0.000 0.794 246 S N -0.965 114.750 115.700 0.025 0.000 2.515 246 S HA 0.174 4.644 4.470 -0.000 0.000 0.231 246 S C 1.220 175.894 174.600 0.124 0.000 0.987 246 S CA -0.028 58.217 58.200 0.074 0.000 0.936 246 S CB -0.852 62.389 63.200 0.068 0.000 0.766 246 S HN 0.180 nan 8.310 nan 0.000 0.528 247 A N 1.627 124.533 122.820 0.144 0.000 2.386 247 A HA 0.379 4.699 4.320 -0.000 0.000 0.248 247 A C 0.308 177.948 177.584 0.093 0.000 1.082 247 A CA -0.519 51.575 52.037 0.095 0.000 0.789 247 A CB 0.147 19.142 19.000 -0.008 0.000 1.025 247 A HN 0.532 nan 8.150 nan 0.000 0.490 248 E N -0.428 119.773 120.200 0.001 0.000 2.383 248 E HA 0.290 4.639 4.350 -0.000 0.000 0.264 248 E C -1.477 175.029 176.600 -0.157 0.000 1.050 248 E CA 0.388 56.769 56.400 -0.032 0.000 0.896 248 E CB 0.853 30.547 29.700 -0.010 0.000 0.982 248 E HN 0.554 nan 8.360 nan 0.000 0.424 249 Y N 1.381 121.492 120.300 -0.316 0.000 2.386 249 Y HA 0.378 4.928 4.550 -0.000 0.000 0.334 249 Y C -1.536 174.236 175.900 -0.214 0.000 1.002 249 Y CA -0.673 57.178 58.100 -0.415 0.000 1.068 249 Y CB 1.233 39.209 38.460 -0.806 0.000 1.203 249 Y HN 0.230 nan 8.280 nan 0.000 0.443 250 V N 5.825 125.313 119.914 -0.709 0.000 2.638 250 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 250 V C -1.055 174.720 176.094 -0.531 0.000 1.052 250 V CA -0.960 61.073 62.300 -0.446 0.000 0.885 250 V CB 1.985 33.660 31.823 -0.246 0.000 0.999 250 V HN 0.742 nan 8.190 nan 0.000 0.424 251 E N 2.976 122.990 120.200 -0.309 0.000 2.145 251 E HA 0.485 4.835 4.350 -0.000 0.000 0.270 251 E C -1.193 175.347 176.600 -0.099 0.000 0.906 251 E CA -0.648 55.645 56.400 -0.178 0.000 0.761 251 E CB 2.526 32.191 29.700 -0.057 0.000 1.116 251 E HN 0.444 nan 8.360 nan 0.000 0.408 252 V N 3.309 123.163 119.914 -0.099 0.000 2.368 252 V HA 0.038 4.157 4.120 -0.000 0.000 0.266 252 V C 0.282 176.317 176.094 -0.098 0.000 1.045 252 V CA -0.516 61.728 62.300 -0.092 0.000 0.899 252 V CB 0.706 32.450 31.823 -0.130 0.000 1.006 252 V HN 0.650 nan 8.190 nan 0.000 0.470 253 E N 4.316 124.492 120.200 -0.039 0.000 2.498 253 E HA 0.328 4.678 4.350 -0.000 0.000 0.252 253 E C 1.263 177.852 176.600 -0.018 0.000 1.025 253 E CA 1.258 57.650 56.400 -0.013 0.000 0.938 253 E CB 0.031 29.744 29.700 0.022 0.000 0.947 253 E HN 0.961 nan 8.360 nan 0.000 0.478 254 G N 2.734 111.517 108.800 -0.028 0.000 2.184 254 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.264 254 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.264 254 G C 0.397 175.242 174.900 -0.092 0.000 0.975 254 G CA 0.177 45.274 45.100 -0.005 0.000 0.642 254 G HN 0.924 nan 8.290 nan 0.000 0.536 255 A N 0.983 123.612 122.820 -0.318 0.000 2.322 255 A HA 0.795 5.115 4.320 -0.000 0.000 0.269 255 A C -0.916 176.545 177.584 -0.206 0.000 1.094 255 A CA -0.540 51.131 52.037 -0.609 0.000 0.807 255 A CB 1.055 19.493 19.000 -0.937 0.000 1.047 255 A HN 0.274 nan 8.150 nan 0.000 0.487 256 P HA 0.164 nan 4.420 nan 0.000 0.306 256 P C 0.282 177.536 177.300 -0.077 0.000 1.309 256 P CA -0.064 63.029 63.100 -0.011 0.000 0.759 256 P CB 0.592 32.351 31.700 0.098 0.000 1.314 257 H N -0.458 118.469 119.070 -0.238 0.000 2.357 257 H HA 0.013 4.568 4.556 -0.000 0.000 0.301 257 H C 1.521 176.613 175.328 -0.394 0.000 1.082 257 H CA 2.177 57.983 56.048 -0.403 0.000 1.342 257 H CB -0.982 28.412 29.762 -0.613 0.000 1.389 257 H HN 0.498 nan 8.280 nan 0.000 0.511 258 G N 0.630 109.127 108.800 -0.505 0.000 3.455 258 G HA2 0.188 4.148 3.960 -0.000 0.000 0.250 258 G HA3 0.188 4.148 3.960 -0.000 0.000 0.250 258 G C 0.715 175.678 174.900 0.105 0.000 1.071 258 G CA 0.284 45.198 45.100 -0.309 0.000 1.812 258 G HN 0.442 nan 8.290 nan 0.000 0.643 259 L N -1.765 119.442 121.223 -0.027 0.000 2.552 259 L HA 0.286 4.625 4.340 -0.000 0.000 0.227 259 L C 2.088 178.982 176.870 0.040 0.000 1.146 259 L CA 0.648 55.528 54.840 0.067 0.000 0.858 259 L CB -0.813 41.222 42.059 -0.039 0.000 0.969 259 L HN 0.212 nan 8.230 nan 0.000 0.451 260 L N -1.712 119.434 121.223 -0.128 0.000 2.083 260 L HA -0.171 4.168 4.340 -0.000 0.000 0.209 260 L C 2.522 179.415 176.870 0.037 0.000 1.083 260 L CA 1.625 56.380 54.840 -0.142 0.000 0.752 260 L CB -0.546 41.244 42.059 -0.449 0.000 0.899 260 L HN 0.589 nan 8.230 nan 0.000 0.433 261 W N 0.918 122.202 121.300 -0.028 0.000 2.644 261 W HA -0.113 4.547 4.660 -0.000 0.000 0.279 261 W C 2.625 179.151 176.519 0.011 0.000 1.164 261 W CA 1.573 58.915 57.345 -0.006 0.000 1.457 261 W CB -0.141 29.314 29.460 -0.007 0.000 1.087 261 W HN 0.258 nan 8.180 nan 0.000 0.573 262 T N -1.861 112.890 114.554 0.329 0.000 2.867 262 T HA -0.199 4.150 4.350 -0.000 0.000 0.268 262 T C 0.511 175.178 174.700 -0.054 0.000 1.057 262 T CA 1.365 63.586 62.100 0.201 0.000 1.136 262 T CB -0.602 68.491 68.868 0.374 0.000 0.874 262 T HN 0.131 nan 8.240 nan 0.000 0.466 263 H N 0.040 119.104 119.070 -0.009 0.000 2.534 263 H HA 0.757 5.312 4.556 -0.000 0.000 0.250 263 H C 1.523 176.811 175.328 -0.066 0.000 1.256 263 H CA -0.148 55.878 56.048 -0.037 0.000 1.000 263 H CB 0.131 29.885 29.762 -0.012 0.000 1.801 263 H HN 0.386 nan 8.280 nan 0.000 0.569 264 A N 0.442 123.219 122.820 -0.073 0.000 1.908 264 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 264 A C 2.149 179.696 177.584 -0.061 0.000 1.181 264 A CA 1.523 53.501 52.037 -0.098 0.000 0.627 264 A CB 0.043 18.898 19.000 -0.242 0.000 0.818 264 A HN 0.383 nan 8.150 nan 0.000 0.445 265 E N -0.107 120.045 120.200 -0.081 0.000 2.110 265 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 265 E C 1.950 178.545 176.600 -0.009 0.000 0.988 265 E CA 1.573 57.942 56.400 -0.051 0.000 0.804 265 E CB -0.283 29.378 29.700 -0.065 0.000 0.745 265 E HN 0.730 nan 8.360 nan 0.000 0.458 266 E N 0.267 120.480 120.200 0.021 0.000 2.106 266 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 266 E C 2.237 178.856 176.600 0.031 0.000 0.984 266 E CA 0.506 56.931 56.400 0.042 0.000 0.806 266 E CB -0.234 29.523 29.700 0.095 0.000 0.750 266 E HN 0.010 nan 8.360 nan 0.000 0.458 267 V N 1.691 121.628 119.914 0.038 0.000 2.307 267 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 267 V C 1.655 177.772 176.094 0.038 0.000 1.045 267 V CA 1.774 64.096 62.300 0.037 0.000 1.024 267 V CB -0.511 31.343 31.823 0.051 0.000 0.651 267 V HN 0.268 nan 8.190 nan 0.000 0.449 268 N N 0.122 118.839 118.700 0.028 0.000 2.120 268 N HA -0.129 4.610 4.740 -0.000 0.000 0.188 268 N C 1.917 177.443 175.510 0.027 0.000 1.024 268 N CA 1.918 54.984 53.050 0.026 0.000 0.852 268 N CB -0.725 37.767 38.487 0.009 0.000 1.003 268 N HN 0.436 nan 8.380 nan 0.000 0.424 269 T N 0.848 115.415 114.554 0.021 0.000 2.746 269 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 269 T C 1.950 176.672 174.700 0.036 0.000 1.039 269 T CA 1.391 63.507 62.100 0.026 0.000 1.142 269 T CB -0.325 68.554 68.868 0.018 0.000 0.866 269 T HN 0.340 nan 8.240 nan 0.000 0.444 270 A N 1.022 123.860 122.820 0.030 0.000 1.898 270 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 270 A C 2.229 179.853 177.584 0.067 0.000 1.181 270 A CA 1.110 53.166 52.037 0.032 0.000 0.620 270 A CB -0.722 18.274 19.000 -0.007 0.000 0.819 270 A HN 0.399 nan 8.150 nan 0.000 0.442 271 L N -0.860 120.399 121.223 0.060 0.000 2.027 271 L HA -0.048 4.291 4.340 -0.000 0.000 0.206 271 L C 2.098 179.025 176.870 0.096 0.000 1.074 271 L CA 1.626 56.521 54.840 0.091 0.000 0.745 271 L CB -0.490 41.600 42.059 0.053 0.000 0.898 271 L HN 0.259 nan 8.230 nan 0.000 0.433 272 L N -0.292 120.963 121.223 0.053 0.000 2.156 272 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 272 L C 2.610 179.529 176.870 0.081 0.000 1.095 272 L CA 1.607 56.478 54.840 0.052 0.000 0.770 272 L CB -1.291 40.808 42.059 0.067 0.000 0.914 272 L HN 0.320 nan 8.230 nan 0.000 0.439 273 A N -1.026 121.849 122.820 0.091 0.000 1.930 273 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 273 A C 2.237 179.893 177.584 0.121 0.000 1.175 273 A CA 1.494 53.586 52.037 0.091 0.000 0.627 273 A CB -0.856 18.194 19.000 0.083 0.000 0.815 273 A HN 0.402 nan 8.150 nan 0.000 0.443 274 F N 0.666 120.615 119.950 -0.001 0.000 2.146 274 F HA -0.042 4.484 4.527 -0.000 0.000 0.298 274 F C 1.737 177.537 175.800 0.001 0.000 1.096 274 F CA 1.449 59.447 58.000 -0.004 0.000 1.275 274 F CB -0.250 38.737 39.000 -0.021 0.000 1.008 274 F HN 0.116 nan 8.300 nan 0.000 0.480 275 L N -0.034 121.096 121.223 -0.154 0.000 2.291 275 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 275 L C 2.598 179.427 176.870 -0.068 0.000 1.120 275 L CA 0.775 55.469 54.840 -0.242 0.000 0.799 275 L CB -1.135 40.796 42.059 -0.213 0.000 0.925 275 L HN 0.242 nan 8.230 nan 0.000 0.446 276 A N 0.039 122.859 122.820 -0.000 0.000 2.121 276 A HA -0.066 4.253 4.320 -0.000 0.000 0.218 276 A C 1.272 178.839 177.584 -0.029 0.000 1.154 276 A CA 0.794 52.848 52.037 0.029 0.000 0.679 276 A CB -0.169 18.857 19.000 0.043 0.000 0.795 276 A HN 0.296 nan 8.150 nan 0.000 0.458 277 K N 0.000 120.345 120.400 -0.092 0.000 2.780 277 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 277 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 277 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543